lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nn1)C(C)(C)O
InChIKey: AZRUYFVGHLIIFR-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: DOWHYNOOSYBGLF-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1nc(C#Cc2cccc(F)c2)cs1)C(C)(C)O
InChIKey: DQVMSIHDHYHVLG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 332.4, ALogP 2.57, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)F
InChIKey: OXFZNTJEIXZZHX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 328.36, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: YLMYPNDHWKVYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.32, ALogP 2.76, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: YLAFSFQLRMWFKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 296.35, ALogP 3.01, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: APHJWGIEQWXAIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 310.37, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(NCC1CC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: LAZCYLXMTPAAES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.33, ALogP 2.76, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(NCC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: DESICAQLOCYSPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.36, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: MKALGTUQEDVBNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: PMJDGBOMLSAHKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)(O)CCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: ZLLRJYNVQVFLAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: FIRPLSQKTPQORH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.26, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(F)(F)F
InChIKey: FIUFBHHTXPSSLT-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.29, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(F)(F)F
InChIKey: FIUFBHHTXPSSLT-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.29, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(CNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: MZEPXQVBTLRNCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 324.36, ALogP 2.39, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: LEGHYUCLUQDPQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.38, ALogP 2.78, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)n2)cn1)C(C)(C)O
InChIKey: HDGKKBZLRCSIDP-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cn2)cn1)C(C)(C)O
InChIKey: IMORXFZWTLQROJ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)ccn2)cn1)C(C)(C)O
InChIKey: RNLWFUDEBUPLRM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ncccc2F)cn1)C(C)(C)O
InChIKey: KXANHNHKJJLTRQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)C
InChIKey: SJMHHWOCFNLISX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.4, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2ccccn2)cn1
InChIKey: QRAJYRQWZBIRRW-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.37, ALogP 2.65, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)F
InChIKey: UMFPXAYQOVZPMM-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 311.36, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3ccccn3)cn2)COC1
InChIKey: ATFFWYBVANVLPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.33, ALogP 1.4, HBA 4, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3ccncc3)cn2)COC1
InChIKey: FQFMFZLRLYMHJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.33, ALogP 1.4, HBA 4, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: UEMINSPNEHIVQD-WKILWMFISA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Allosteric agonist activity at human muscarinic acetylcholine receptor M5
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.33, ALogP 1.87, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cn1)C(C)(C)O
InChIKey: FWSSNZRHTAACBP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 308.38, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2F)cn1)C(C)(C)O
InChIKey: NVOPPBZNYYYRHV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ZPKZAFDYFVJULO-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2)cn1)C(C)(C)O
InChIKey: BXVZARMDGXMGNT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)cc(F)c2)cn1)C(C)(C)O
InChIKey: GZSIKDLNQQNJLW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2F)cn1)C(C)(C)O
InChIKey: ZVXIUJFVUCTXID-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccccc1C#Cc1ccc(C(=O)N[C@H](C)C(C)(C)O)nc1
InChIKey: HWEIPNVKHNFUBM-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)c1
InChIKey: XFRSIIBWDFFWIN-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1
InChIKey: KMSACCFSNMIWJB-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)O
InChIKey: VDYBPFNKBSYVBS-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccnc2)cn1)C(C)(C)O
InChIKey: HFRWLEGPUPZQLA-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccncc2)cn1)C(C)(C)O
InChIKey: FXEWGXCDEFXUFF-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cs1
InChIKey: JZOIIWOBUPBBCB-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.43, ALogP 2.14, HBA 5, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#CC2CC2)cn1)C(C)(C)O
InChIKey: XVZFYWJOPRQQCI-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.35, ALogP 1.73, HBA 3, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#CC2CCCC2)cn1)C(C)(C)O
InChIKey: AOLIDMLSLQODDU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cc1)C(C)(C)O
InChIKey: UDFRTFXTUHMSPA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 325.38, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O
InChIKey: MTAFLRRDROSFSR-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2cccc(F)c2)ccc1C(=O)N[C@H](C)C(C)(C)O
InChIKey: WVZAJEYELQLENA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1cc(C#Cc2cccc(F)c2)cnc1C(=O)N[C@H](C)C(C)(C)O
InChIKey: JSRMFADZWUMAIE-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N[C@H](C)C(C)(C)O)ncc1C#Cc1cccc(F)c1
InChIKey: WEYNOIFHFFUWAC-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)nc1)C(C)(C)O
InChIKey: HBSSSHPTHWXWHC-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): CC(C)(C)c1nnc2n1CC[C@H](c1nc(-c3ccc(F)cc3)no1)C2
InChIKey: NPRJTKMKUYJGAL-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.39, ALogP 3.49, HBA 6, HBD 0, PSA 69.63, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1ccc(C#Cc2ccncc2)cn1
InChIKey: STAFRSGTRKNXHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 265.32, ALogP 2.01, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: RABPYCTZPIOHBV-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4C)CC3)c2cc1OC
InChIKey: QAHFFKCDOYHKTJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 418.54, ALogP 4.55, HBA 6, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC
InChIKey: GNFDMFYTUKMSND-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 422.5, ALogP 4.38, HBA 6, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: GCVVIGBCICNSIY-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.96, ALogP 4.89, HBA 6, HBD 0, PSA 50.72, QED 0.56
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4[N+](=O)[O-])CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NCAZRSMRZPBXMW-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 485.54, ALogP 4.94, HBA 8, HBD 0, PSA 93.86, QED 0.27
Compound (SMILES): CCOc1cc2c(N3CCN(c4cccc(OC)c4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: AESGFGNUDJVJQO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: DJMMEPKHPYUUFQ-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccc(OC)cc4OC)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: RTXGYGGKOVHPAV-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 500.6, ALogP 5.05, HBA 8, HBD 0, PSA 69.18, QED 0.33
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: WYWHBLFVASSGIJ-AJQTZOPKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor (unknown origin) by cell based cAMP assay
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 585.66, ALogP 4.29, HBA 5, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): Brc1ccccc1OCC1=NCCN1
InChIKey: KSQOPRCDYFOHET-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.11, ALogP 1.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): c1ccc(OC2CC2)c(OCC2=NCCN2)c1
InChIKey: JFZSEYPHJYDMAZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): c1ccc(OCC2=NCCN2)c(CC2CC2)c1
InChIKey: OTXMFMMMNBKXQC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.31, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CCCc1ccccc1OC(C)C1=NCCN1
InChIKey: NFKNRFTZWQGNTI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 232.33, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): O=C(O)C1=CC(O)CC1
InChIKey: VKJGQKRRULDFCI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 128.13, ALogP 0.15, HBA 2, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIKey: GKIDVBFFLSYPRO-RMKNXTFCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.57, ALogP 5.03, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)nc21
InChIKey: BGMLXMYVQIYJDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as PIP2 conversion to PIP3 after 1 hr by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.87, ALogP 3.28, HBA 6, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): Cc1nc2c(C(=O)O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: VMBGHFGTMKFCNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as PIP2 conversion to PIP3 after 1 hr by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.28, ALogP 3.63, HBA 6, HBD 1, PSA 80.48, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: DQFJQMDNPRZOAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) assessed as PIP2 conversion to PIP3 after 1 hr by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.42, ALogP 3.65, HBA 6, HBD 1, PSA 80.48, QED 0.68
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: VQCSFAUVYAVXEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.59, ALogP 4.5, HBA 4, HBD 2, PSA 88.26, QED 0.55
Compound (SMILES): CCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: SMNLUMIFMWJVMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.43, ALogP 3.59, HBA 5, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): Cc1ccc(NC2=C(C(=O)OCC3CC3)C(=O)CS2)cc1C
InChIKey: ZOFWHCOWRDJROY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 4159 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.41, ALogP 3.2, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccc(NC2=C(C(N)=O)C(=O)CS2)cc1C
InChIKey: LUPFTOVHXLBOJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.33, ALogP 1.73, HBA 4, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): CCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: KAURBYQHOMGOOP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 39450 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.39, ALogP 2.38, HBA 4, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: MPFFEVVNHJEGLP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 4633 nM (pChEMBL 5.329999923706055)
Descriptors: MW 304.42, ALogP 2.77, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: LWXBBEGWANELEZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 5733 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.44, ALogP 3.16, HBA 4, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(C(=O)NC3CC3)C(=O)CS2)cc1C
InChIKey: UEYLPKZJUIRDMC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 19114 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.4, ALogP 2.52, HBA 4, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc(NC2=C(C(=O)NCC3CC3)C(=O)CS2)cc1C
InChIKey: ZVRSPLKWCKSVSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 3662 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.43, ALogP 2.77, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: BQKLXYWERWBKQN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: SLVHAAHGRGWMSF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.41, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: ZRRODPZLDCOZTE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 35572 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.43, ALogP 4.12, HBA 5, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): CCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: UCCAYQVPOQVGNQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 12061 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.39, ALogP 2.92, HBA 4, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: XEMKMQZVNCBOSS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.42, ALogP 3.31, HBA 4, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: NHNSNTNYEGZHEY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.45, ALogP 3.7, HBA 4, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)NC1CC1
InChIKey: QEFFVGCSJNFDNJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 324.41, ALogP 3.06, HBA 4, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)NCC1CC1
InChIKey: IIPVGQQLJVWGCA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.43, ALogP 3.31, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3ccccc3c2)OCC1=O
InChIKey: KDQAZKWASGPNFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.31, ALogP 2.63, HBA 5, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)c(C)c2)OCC1=O
InChIKey: WERGBXKVAYRJMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 275.3, ALogP 2.09, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(Nc2cnc3ccccc3c2)OCC1=O
InChIKey: LLRKEDWLKHYMCS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.3, ALogP 2.02, HBA 6, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCCC3)OCC1=O
InChIKey: ZNMMIHKCMGJQPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 301.34, ALogP 2.35, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCC3)OCC1=O
InChIKey: QPYNSAKOTACFCV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 287.32, ALogP 1.96, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(S(F)(F)(F)(F)F)cc2)OCC1=O
InChIKey: QCNHXCGLXOMXGP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.3, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)OCC1=O
InChIKey: ZLYUBKPLPSRVNB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.25, ALogP 2.49, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SCC1=O
InChIKey: NYHGCOVJPXIQNS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.31, ALogP 3.21, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(S(F)(F)(F)(F)F)cc2)SCC1=O
InChIKey: DHTNSMKCJOAJNP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 389.37, ALogP 4.85, HBA 5, HBD 1, PSA 55.4, QED 0.44