lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CCC1)N1CCC[C@@H](c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: SVDUTEHSNVPABA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 345.83, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCN(C(=O)C4CCC4)C3)n2)c1
InChIKey: AURFQZURADYOGD-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.41, ALogP 3.55, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc([C@@H]3CCCN(C(=O)C4CCC4)C3)n2)c1
InChIKey: AURFQZURADYOGD-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.41, ALogP 3.55, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): COc1cccc(-c2noc([C@H]3CCCN(C(=O)C4CCC4)C3)n2)c1
InChIKey: KIVCLWIXIFBBDX-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 3.25, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): COc1cccc(-c2noc([C@@H]3CCCN(C(=O)C4CCC4)C3)n2)c1
InChIKey: KIVCLWIXIFBBDX-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.25, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@H]1c1nc(-c2cccs2)no1
InChIKey: LWXCJIJKIBWRNV-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.41, ALogP 3.65, HBA 5, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@@H]1c1nc(-c2cccs2)no1
InChIKey: LWXCJIJKIBWRNV-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 317.41, ALogP 3.65, HBA 5, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/C(=O)O
InChIKey: XLYMOEINVGRTEX-ONEGZZNKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 144.13, ALogP 0.19, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCOC(=O)/C=C/C(=O)O
InChIKey: AYAUWVRAUCDBFR-ONEGZZNKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 158.15, ALogP 0.58, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CC(C)OC(=O)/C=C/C(=O)O
InChIKey: FWUIHQFQLSWYED-ONEGZZNKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 158.15, ALogP 0.58, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CCCCOC(=O)/C=C/C(=O)O
InChIKey: UTOVMEACOLCUCK-SNAWJCMRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 172.18, ALogP 0.97, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): CCCCCOC(=O)/C=C/C(=O)O
InChIKey: BOFGUJVLYGISIU-AATRIKPKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 186.21, ALogP 1.36, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): CCCCCCOC(=O)/C=C/C(=O)O
InChIKey: RNERBJNDXXEXTK-VOTSOKGWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 200.23, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): O=C(C1CCC1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: QTIZYQSFIRXSHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.35, ALogP 3.34, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCCC1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: HWSQYUSRWUZBPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.38, ALogP 3.73, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): O=C(C1CCCCC1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: JFRXMDANHVDUCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 4.12, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: IQRJHPLBKRMXJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 343.38, ALogP 3.91, HBA 5, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: YUGKHLDIYRMTTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.33, ALogP 4.13, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: RZQLAROFFIWLGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.34, ALogP 3.99, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: JQPZBNRTLJPARC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.34, ALogP 3.99, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: XTVPCQRJLOJEFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.33, ALogP 4.13, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc(-c3ccccn3)no2)C1
InChIKey: MLTBZEPGVPQYGS-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced response
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.36, ALogP 3.43, HBA 5, HBD 0, PSA 72.12, QED 0.71
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1
InChIKey: BDWLILFPLXVQLM-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced response
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.41, ALogP 3.96, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(C1CCC1)N1CCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: QTIZYQSFIRXSHJ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.35, ALogP 3.34, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: QTIZYQSFIRXSHJ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.35, ALogP 3.34, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nccc(-c4cc[nH]n4)n3)cc2)n1
InChIKey: WKOVHPNOMHQDPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.34, ALogP 2.5, HBA 7, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nccc(-c4ccn(C)n4)n3)cc2)n1
InChIKey: LGVKKVOTWKJMJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 332.37, ALogP 2.51, HBA 8, HBD 1, PSA 86.34, QED 0.62
Compound (SMILES): Cc1ncn(-c2ccc(Nc3ncc(Cl)c(-c4ccn(C)n4)n3)cc2)n1
InChIKey: HSCCUEDIVBEGIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 366.82, ALogP 3.16, HBA 8, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): Cn1ccc(-c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2Cl)n1
InChIKey: MJKVCXQYWZTOGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.9, ALogP 2.69, HBA 10, HBD 1, PSA 98.81, QED 0.51
Compound (SMILES): c1cc(-c2cc[nH]n2)cc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: BECAQPGMCODJMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.38, ALogP 3.05, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): Clc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1cc[nH]n1
InChIKey: UIZKCBMCRIOXTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.83, ALogP 3.71, HBA 5, HBD 2, PSA 66.07, QED 0.75
Compound (SMILES): Cn1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)n1
InChIKey: LVGLNTAMDRUXSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.86, ALogP 3.72, HBA 6, HBD 1, PSA 55.21, QED 0.76
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(C)n4)c(Cl)cn3)cc2)n1
InChIKey: RPLUSWNGTMKDQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.86, ALogP 4.08, HBA 7, HBD 1, PSA 73.45, QED 0.58
Compound (SMILES): Cn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2Cl)n1
InChIKey: RAZZHBHHDDHDAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.91, ALogP 3.3, HBA 9, HBD 1, PSA 85.92, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(Cl)cn4)cc3)n2)cn1
InChIKey: RFFQIFBVAAVCAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.91, ALogP 4.83, HBA 8, HBD 1, PSA 86.34, QED 0.42
Compound (SMILES): Cn1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1
InChIKey: KLCIVXUAMVFAFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.4, ALogP 3.2, HBA 6, HBD 1, PSA 55.21, QED 0.78
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(C)n4)c(F)cn3)cc2)n1
InChIKey: LGVWSMJDTZVKAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.4, ALogP 3.56, HBA 7, HBD 1, PSA 73.45, QED 0.6
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(F)cn4)cc3)n2)cn1
InChIKey: ITHXOKRVXGUDCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.46, ALogP 4.32, HBA 8, HBD 1, PSA 86.34, QED 0.45
Compound (SMILES): Cn1ccc(-c2cc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)ncc2F)n1
InChIKey: JLGCIZFVMDDGCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.43, ALogP 4.01, HBA 8, HBD 1, PSA 86.34, QED 0.47
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@H]1c1nc(-c2ccccn2)no1
InChIKey: YOFDQPGVWBYGBN-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.99, HBA 5, HBD 0, PSA 72.12, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: JDYKHTCWXLKMDP-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.37, ALogP 3.73, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: JDYKHTCWXLKMDP-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.38, ALogP 3.73, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@H]1c1nc(-c2cccc(Cl)c2)no1
InChIKey: INTBVGDNRFKKFQ-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.83, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@@H]1c1nc(-c2cccc(Cl)c2)no1
InChIKey: INTBVGDNRFKKFQ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.83, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): Cc1cccc(-c2noc([C@@H]3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: LGGQAFOBZFUFIL-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.41, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: LGGQAFOBZFUFIL-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.41, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): COc1cccc(-c2noc([C@@H]3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: MBAGGIFLYQBGOQ-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.41, ALogP 3.6, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): COc1cccc(-c2noc([C@H]3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: MBAGGIFLYQBGOQ-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.41, ALogP 3.6, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)C3CC3)n2)c1
InChIKey: WWHUAHHBOXKYNY-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Partial antagonist activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.38, ALogP 3.51, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CC1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: ZGKJHOFNMZJGCV-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Ago-Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.35, ALogP 3.34, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)C3CCCC3)n2)c1
InChIKey: DAPUEJFIPORGIT-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Partial antagonist activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.44, ALogP 4.29, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): O=C(C1CCCC1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: AMCMPOSHPVAYCI-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Ago-Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.4, ALogP 4.12, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)C3CCCCC3)n2)c1
InChIKey: CFHLROMIEPTBTD-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.47, ALogP 4.68, HBA 4, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: IEVYVZRYCHDEKH-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.43, ALogP 4.51, HBA 4, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)c3cccs3)n2)c1
InChIKey: KVODCDLUQSNOCC-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.45, ALogP 4.47, HBA 5, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)c3ccc(F)c(F)c3)n2)c1
InChIKey: MUEYHASFHPHDEC-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.69, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: FDIFXWBNXTYNJI-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.36, ALogP 4.52, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)c3cccc(F)c3)n2)c1
InChIKey: VWASJVQAKQNJRJ-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.41, ALogP 4.55, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): O=C(c1cccc(F)c1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: IXTSWRCNBQFSPA-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 369.37, ALogP 4.38, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)c3ccc(F)cc3)n2)c1
InChIKey: KRTFDXWHQKBIDM-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.55, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: YJHPKKIISQWKMR-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 369.37, ALogP 4.38, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: ANJUXADOTBHXPQ-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.36, ALogP 4.52, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): O=C(C1CCC1)N1CCCC1c1nc(-c2ccc(F)cc2)no1
InChIKey: SKWHGYKYQAGZNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.35, ALogP 3.34, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: JXYNOYAZWCDOBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.8, ALogP 3.85, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): Cc1cccc(-c2noc(C3CCCN3C(=O)C3CCC3)n2)c1
InChIKey: QGOBZFGVMJKZLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.38, ALogP 3.51, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CC1)N1CCCC1c1nc(-c2cccc(F)c2)no1
InChIKey: PMXRCEMWMUJHLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.32, ALogP 2.95, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2F)n1
InChIKey: RNBRCKJRSHVXHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 2.78, HBA 9, HBD 1, PSA 85.92, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(-n3cnc(N4CCOCC4)n3)cc2)cc1-c1ccn(C)n1
InChIKey: NTULJUQCBZIAGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 416.49, ALogP 2.95, HBA 9, HBD 1, PSA 85.92, QED 0.54
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(Cc2ccccc2)n1
InChIKey: BTLMRIGOLIXLEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.5, ALogP 4.71, HBA 6, HBD 1, PSA 55.21, QED 0.48
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(CCc2ccccc2)n1
InChIKey: MGVQRBJGTRIHNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.53, ALogP 4.91, HBA 6, HBD 1, PSA 55.21, QED 0.44
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(CCN2CCOCC2)n1
InChIKey: UBNXPHMKPZJLOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 452.53, ALogP 3, HBA 8, HBD 1, PSA 67.68, QED 0.59
Compound (SMILES): COc1cccc(-n2ccc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)c1
InChIKey: IGCSWFJXUUSPJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 437.51, ALogP 4.88, HBA 8, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5cccc(C#N)c5)n4)ccn3)cc2)n1
InChIKey: JDLPDCWBWOWIGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.49, ALogP 4.75, HBA 8, HBD 1, PSA 97.24, QED 0.43
Compound (SMILES): CSc1ccc(-n2ccc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)cc1
InChIKey: OYWJSRVUSYOOCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 453.58, ALogP 5.6, HBA 8, HBD 1, PSA 73.45, QED 0.34
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5ccccn5)n4)ccn3)cc2)n1
InChIKey: LWJDVAGCFGXIRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.47, ALogP 4.27, HBA 8, HBD 1, PSA 86.34, QED 0.47
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4-c4ccc(F)cc4)ccn3)cc2)n1
InChIKey: XAFHGAZOSWMCJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.5, ALogP 5.23, HBA 7, HBD 1, PSA 73.45, QED 0.41
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4-c4cccnc4)ccn3)cc2)n1
InChIKey: YJGITIRYIUMDSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.5, ALogP 4.49, HBA 8, HBD 1, PSA 86.34, QED 0.45
Compound (SMILES): Cn1cc(-c2ncco2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1
InChIKey: FGGCFGLSCSQSEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.46, ALogP 3.72, HBA 8, HBD 1, PSA 81.24, QED 0.54
Compound (SMILES): Cn1cc(-c2cn(C)nc2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cn1
InChIKey: SYAAJXCWEGGAFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.5, ALogP 3.46, HBA 8, HBD 1, PSA 73.03, QED 0.54
Compound (SMILES): Cn1cc(-c2ccnn2C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1
InChIKey: UWYMHVSONLYJBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.5, ALogP 3.46, HBA 8, HBD 1, PSA 73.03, QED 0.54
Compound (SMILES): CCCc1cn(C)nc1-c1ccnc(Nc2ccc(-n3nc(C)nc3C)cc2)c1
InChIKey: LPVMAESUPSOGDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.49, ALogP 4.38, HBA 7, HBD 1, PSA 73.45, QED 0.53
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4C)ccn3)cc2)n1
InChIKey: VRFLASTXVGXXTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 assessed as formation of phospho-Thr71-ATF-2 from biotinylated-ATF2 by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.44, ALogP 3.73, HBA 7, HBD 1, PSA 73.45, QED 0.6
Compound (SMILES): O=C(O)/C=C/C(=O)OCc1ccccc1
InChIKey: QKUGKZFASYQCGO-VOTSOKGWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 206.2, ALogP 1.37, HBA 3, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): CC(OC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: LFSLBFQHEUIJDD-BQYQJAHWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 220.22, ALogP 1.93, HBA 3, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): O=C(O)/C=C/C(=O)OCCc1ccccc1
InChIKey: XTPLWVHXBVTIOB-VOTSOKGWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 220.22, ALogP 1.41, HBA 3, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): O=C(O)/C=C/C(=O)OCc1cccc(Br)c1
InChIKey: FLUYOTKVQQAGBI-SNAWJCMRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 285.09, ALogP 2.13, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=C(O)/C=C/C(=O)OCc1cccc(Cl)c1
InChIKey: HACJCOCIDQKNLP-SNAWJCMRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.64, ALogP 2.02, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)OCc1cccc(F)c1
InChIKey: IYAINZYKLHYICJ-SNAWJCMRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 224.19, ALogP 1.51, HBA 3, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): O=C(O)/C=C/c1ccco1
InChIKey: ZCJLOOJRNPHKAV-ONEGZZNKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 138.12, ALogP 1.38, HBA 2, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): O=C(O)/C=C/c1cccs1
InChIKey: KKMZQOIASVGJQE-ONEGZZNKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 154.19, ALogP 1.85, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12
InChIKey: YUYZFCWSIMWYED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 435.46, ALogP 3.69, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: NXKIEGSMAYENNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 447.46, ALogP 2.5, HBA 11, HBD 1, PSA 135.59, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: GSXIAHZRTUTOPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.43, ALogP 2.41, HBA 10, HBD 2, PSA 146.59, QED 0.38
Compound (SMILES): NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: OLHYFYRMZTYSBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.51, ALogP 1.4, HBA 11, HBD 3, PSA 164.41, QED 0.27
Compound (SMILES): NCCNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: FVDKKXZJHQXIAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 518.58, ALogP 0.99, HBA 12, HBD 4, PSA 176.44, QED 0.16
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: PWTOTAUVEIEQAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 991.98, ALogP 3.65, HBA 19, HBD 8, PSA 376.54, QED 0.03
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: UKMXRDZZVDKYFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 887.96, ALogP 3.85, HBA 15, HBD 3, PSA 227.01, QED 0.08
Compound (SMILES): C#CCCCCC(=O)NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: JRZQBZNLNNVCDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 583.65, ALogP 2.75, HBA 11, HBD 3, PSA 167.49, QED 0.12
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNC(=O)CCCCc3cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c2nc(-c3ccco3)nn12
InChIKey: VBXNKQUDWVBLCP-PZAUNDBVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1184.44
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)no1
InChIKey: NJRZTVSVISXORF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.46, ALogP 4.42, HBA 6, HBD 1, PSA 94.2, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)no1
InChIKey: FMKZSVAMWJRLMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.46, ALogP 4.3, HBA 7, HBD 1, PSA 103.43, QED 0.41