lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: XKTJJUVGORXSKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: UXNGTVMJGBIVEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: PQROQALKBIJILZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: SIQKTWQNQGTCLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COc1cccc(Nc2cc3nc(-c4ccccc4)cnc3cn2)c1
InChIKey: WDUHSVJZBUZHNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCCCC5)cc4)cc3n2)cc1
InChIKey: IPMWRJCOSJLTQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 23240 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n2)cc1
InChIKey: NFYWVJCAMOJHHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): c1ccc(-c2cnc3cc(Nc4ccc(N5CCCCC5)cc4)ncc3n2)cc1
InChIKey: BYHRBRFVUCUWQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: AXJTYBJJTVPELP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: UMKXZBLGOSKWKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4cc(OC)ccc4OC)c3n2)cc1
InChIKey: UOJSYTFKPYHYHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: RTYGBULZXQMRLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: IKUXHAZDRPCANL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1
InChIKey: SZPJDPHRQQQTIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)c1
InChIKey: LMDPZAOXFSVSKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) after 1 hr by Alphascreen assay
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIKey: NQQGDNBOZWWGMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.54, ALogP 3.13, HBA 6, HBD 3, PSA 89.7, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(C2CCN(C)CC2)cc1
InChIKey: ZEHMAUGAZFSJNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.52, ALogP 4.19, HBA 5, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCCN(C)CC2)cc1
InChIKey: KACYYCYNVFVSAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.54, ALogP 3.52, HBA 6, HBD 3, PSA 89.7, QED 0.54
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIKey: CFXVLHBHLPCFKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.52, ALogP 4.62, HBA 5, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: HABJJBKAYOUYTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.54, ALogP 2.61, HBA 7, HBD 3, PSA 120.6, QED 0.51
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cn1
InChIKey: HMNQFOZPGCBNJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki > 2060 nM (pChEMBL 5.685999870300293)
Descriptors: MW 434.5, ALogP 2.53, HBA 7, HBD 3, PSA 102.59, QED 0.55
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)nc1
InChIKey: KWARNOGWLHQIKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.5, ALogP 2.53, HBA 7, HBD 3, PSA 102.59, QED 0.55
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1
InChIKey: JVBRYDUIZXYSDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.54, ALogP 3.44, HBA 6, HBD 3, PSA 89.7, QED 0.54
Compound (SMILES): CCc1cc(NC(=O)c2c(Nc3ccccc3OC)cc[nH]c2=O)ccc1N1CCN(C)CC1
InChIKey: RWIQIXOKKRITPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.57, ALogP 3.69, HBA 6, HBD 3, PSA 89.7, QED 0.5
Compound (SMILES): COc1ccccc1Nc1cc[nH]c(=O)c1-c1nc2c(C(C)C)ccc(C)c2[nH]1
InChIKey: FTDKWXYBRRFDHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.47, ALogP 5.1, HBA 4, HBD 3, PSA 82.8, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)OC1CCCC31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)OC1CCCCC31c1ccc(C(=O)O)cc1
InChIKey: GNYIFRIYMYLWAP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.55, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)OC1CCCCC31c1ccc(C(=O)O)c(F)c1
InChIKey: WUMXEFVHKYADBL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.54, ALogP 6.49, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCCCC[C@@]31c1ccc(C(=O)O)cc1
InChIKey: LHBUMDDDJALQSH-RBJSKKJNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at histidine-tagged ligand binding domain of human RXRalpha expressed in Escherichia coli BL21 (DE3) by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.58, ALogP 6.75, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCC[C@]31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-GJZUVCINSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCC[C@@]31c1ccc(C(=O)O)cc1
InChIKey: PLLRIXHLFVZTMU-BKMJKUGQSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.52, ALogP 5.96, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCCC[C@]31c1ccc(C(=O)O)cc1
InChIKey: GNYIFRIYMYLWAP-KCWPFWIISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.55, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@H]1CCCC[C@@]31c1ccc(C(=O)O)cc1
InChIKey: GNYIFRIYMYLWAP-WNCULLNHSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origin) expressed in HEK293T cells by BRET2 assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.55, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CCNC(=O)[C@@H](C)N
InChIKey: SKPCTMWFLGENTL-SCSAIBSYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 116.16, ALogP -0.53, HBA 2, HBD 2, PSA 55.12, QED 0.51
Compound (SMILES): CNCCN1CCC(C)CC1
InChIKey: OUCLILLLTYQVKW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 156.27, ALogP 0.94, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): CNCCN(C)C
InChIKey: HVOYZOQVDYHUPF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 102.18, ALogP -0.23, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): NCc1cccc(CN2CCCC2)c1
InChIKey: RTUWXPVILJUANC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 360000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 190.29, ALogP 1.74, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CN(C)Cc1ccc(CSCCN)o1
InChIKey: JFGCGQJHMUYGLU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 214.33, ALogP 1.53, HBA 4, HBD 1, PSA 42.4, QED 0.73
Compound (SMILES): CNCc1cccc(-c2ccsc2)c1
InChIKey: SNXSVYZFYWVLHK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 203.31, ALogP 3.13, HBA 2, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CNCc1ccc(C)s1
InChIKey: XZPLAHRPQQWZFX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 141.24, ALogP 1.78, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CNCc1cccc(-c2ccncc2)c1
InChIKey: PXCMPGTVPUZXRO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 198.27, ALogP 2.47, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): CNCc1cccc(-c2cccs2)c1
InChIKey: BIULJOFRQMLCQK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 125000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 203.31, ALogP 3.13, HBA 2, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1nc(N)sc1-n1ccc(C(F)(F)F)n1
InChIKey: JGGXTJSNPHMHSG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 248.23, ALogP 2.24, HBA 5, HBD 1, PSA 56.73, QED 0.84
Compound (SMILES): CNCc1cccc(-c2csc(C)n2)c1
InChIKey: CZCQBTFBIRJBPO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 136000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 218.32, ALogP 2.84, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): CNCc1cccc(-c2ccco2)c1
InChIKey: WMCXJYGZLCREMM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 146000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 187.24, ALogP 2.67, HBA 2, HBD 1, PSA 25.17, QED 0.8
Compound (SMILES): CNCc1cccc(N2CCCCC2)c1
InChIKey: WHELHMLNRPDTJU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 204.32, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(C#N)cc3)c3ccccc23)cc1
InChIKey: SSSFRFZGOKEFCB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 366.42, ALogP 4.84, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccccc3Cl)c3ccccc23)cc1
InChIKey: QIVDIWSHFIVWPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.86, ALogP 5.63, HBA 4, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: WVSUTLBVUAWHBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.86, ALogP 5.63, HBA 4, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: NIHBBXDIKRSWAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.86, ALogP 5.63, HBA 4, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: OPTBDNMZZDUCEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 443.86, ALogP 6.65, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1ccc(Cc2nnc(Nc3cccc(OC)c3)c3ccccc23)cc1
InChIKey: OYLYGJJIFNWAKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.44, ALogP 4.98, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: NYPNJNGDWNGVBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.44, ALogP 4.98, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: IKRMAVZTYCCOJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.49, ALogP 3.62, HBA 6, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccccc23)cc1
InChIKey: MHRSQTZHDNLXDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.55, ALogP 6.62, HBA 5, HBD 3, PSA 88.17, QED 0.25
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc23)cc1
InChIKey: NLVOXAOAICDQIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 543.55, ALogP 7.64, HBA 5, HBD 3, PSA 88.17, QED 0.2
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)c3ccccc23)cc1
InChIKey: JZXHSQNPBGSUGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 500.56, ALogP 6.49, HBA 6, HBD 3, PSA 111.96, QED 0.24
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccccc4Cl)cc3)c3ccccc23)cc1
InChIKey: YEYACVVWYKFKHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 510, ALogP 7.27, HBA 5, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c3ccccc23)cc1
InChIKey: JUEOXGPFEPJOFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510, ALogP 7.27, HBA 5, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c3ccccc23)cc1
InChIKey: XFXPNURJCTUOSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 510, ALogP 7.27, HBA 5, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c3ccccc23)cc1
InChIKey: RMMKUKXVUWIBQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 577.99, ALogP 8.29, HBA 5, HBD 3, PSA 88.17, QED 0.18
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4cccc(OC)c4)cc3)c3ccccc23)cc1
InChIKey: ROHUTABMYMEGTC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.58, ALogP 6.63, HBA 6, HBD 3, PSA 97.4, QED 0.22
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)c3ccccc23)cc1
InChIKey: QLDXYZKYNITQFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 expressed in Spodoptera frugiperda cells after 5 mins by using biotinylated poly-GluTyr (4:1) as substrate by Alpha Screen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.58, ALogP 6.63, HBA 6, HBD 3, PSA 97.4, QED 0.22
Compound (SMILES): Cc1cccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)c1
InChIKey: QCQMKGLCTFOVKG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.48, ALogP 4.96, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIKey: PWGQGIZDZIYRGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.48, ALogP 4.96, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: ANKBTKFKNQIIQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 415.9, ALogP 5.3, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: IGDIQNUQFVGOBM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.9, ALogP 5.3, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: OVKLRVWGHCFSIX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.44, ALogP 4.79, HBA 5, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: XUAZJTAOQGKGJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.44, ALogP 4.79, HBA 5, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIKey: YBBZJHLFUPKHJD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.45, ALogP 5.67, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIKey: YLMINLFFTIVZTE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.48, ALogP 4.66, HBA 6, HBD 1, PSA 77.88, QED 0.61
Compound (SMILES): Fc1ccc(-c2cc(NCCNc3cc(-c4ccc(F)cc4)[nH]n3)n[nH]2)cc1
InChIKey: FZKYEXRLGOSPIV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation measured after 24 hrs by Thioflavin T-based fluorometric assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 380.4, ALogP 4.27, HBA 4, HBD 4, PSA 81.42, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cc(NCCNc3cc(-c4ccc(N(C)C)cc4)[nH]n3)n[nH]2)cc1
InChIKey: VKXHTNNQVMZTTQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation measured after 24 hrs by Thioflavin T-based fluorometric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.56, ALogP 4.12, HBA 6, HBD 4, PSA 87.9, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(NCCNc3cc(-c4cccs4)[nH]n3)n[nH]2)cc1
InChIKey: ROLBHBBISCCQJE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation measured after 24 hrs by Thioflavin T-based fluorometric assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 364.48, ALogP 4.36, HBA 5, HBD 4, PSA 81.42, QED 0.37
Compound (SMILES): CC(COC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC(C)N(C)C)cc3)nc(Oc3ccc(C(=O)OCC(C)N(C)C)cc3)n2)cc1)N(C)C
InChIKey: WYCXGHBIJHDQCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as hydrolytic activity using acetylthiocholine iodide as substrate measured for 15 mins by Ellmans assay
Measurement: IC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 744.85, ALogP 5.57, HBA 15, HBD 0, PSA 154.98, QED 0.09
Compound (SMILES): C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)n2)cc1
InChIKey: BLMNXXGEDNNOQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE assessed as hydrolytic activity using butyrylthiocholine iodide as substrate measured for 15 mins by Ellmans assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 747.87, ALogP 4.84, HBA 12, HBD 0, PSA 145.26, QED 0.08
Compound (SMILES): Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: AHOIVVKRHCTFHO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in DLD1 cells assessed as ATP production co-incubated with 100 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.42, ALogP 3.28, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: BFOHAEDJCBXVHR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.7, ALogP 3.85, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JHARRMAYSVPENO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.72, ALogP 4.1, HBA 4, HBD 3, PSA 105.76, QED 0.26
Compound (SMILES): CS(=O)(=O)NC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: PDYWNBXTWVNQDC-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.65, ALogP 2.04, HBA 5, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: FMYZVNGLLMHTNV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 560.72, ALogP 3.47, HBA 5, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: GBFNBYMSXRCRBZ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 574.75, ALogP 3.61, HBA 5, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)CO1
InChIKey: OAXNLMLMEYQSSS-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): NC1=N[C@@H](Cc2ccccc2)CO1
InChIKey: SZUHCSMQSXJMOW-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 176.22, ALogP 0.94, HBA 3, HBD 1, PSA 47.61, QED 0.73
Compound (SMILES): NC1=N[C@H](Cc2ccccc2)CO1
InChIKey: SZUHCSMQSXJMOW-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 176.22, ALogP 0.94, HBA 3, HBD 1, PSA 47.61, QED 0.73
Compound (SMILES): NC1=N[C@@H](CNc2cccc(Cl)c2)CO1
InChIKey: PIJWZHRWJIYQDJ-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 225.68, ALogP 1.47, HBA 4, HBD 2, PSA 59.64, QED 0.82
Compound (SMILES): CN(C[C@H]1COC(N)=N1)c1cccc(Cl)c1
InChIKey: FKPACIJLQYIXHR-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 239.71, ALogP 1.49, HBA 4, HBD 1, PSA 50.85, QED 0.87
Compound (SMILES): CCN(C[C@H]1COC(N)=N1)c1cccc(Cl)c1
InChIKey: JPHIUUMQXXMGSU-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 253.73, ALogP 1.88, HBA 4, HBD 1, PSA 50.85, QED 0.89
Compound (SMILES): CCN(C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: PPONHQQJLWPUPH-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 219.29, ALogP 1.23, HBA 4, HBD 1, PSA 50.85, QED 0.83
Compound (SMILES): CC(C)N(C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: DGOKDOIFKOWQMO-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 233.32, ALogP 1.61, HBA 4, HBD 1, PSA 50.85, QED 0.86
Compound (SMILES): CCN(C[C@@H]1COC(N)=N1)c1ccccc1
InChIKey: PPONHQQJLWPUPH-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 219.29, ALogP 1.23, HBA 4, HBD 1, PSA 50.85, QED 0.83
Compound (SMILES): NC1=N[C@@H](CCCc2ccccc2)CO1
InChIKey: KYRYRWLINOBGSL-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 204.27, ALogP 1.72, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2ccccc2)CO1
InChIKey: ZBFPLELNWIASCT-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 162.19, ALogP 1.07, HBA 3, HBD 1, PSA 47.61, QED 0.67
Compound (SMILES): CCNC(=O)c1ccc(NC2CCCCCCC2)c(N)c1
InChIKey: SURHZKOLJXLQAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 289.42, ALogP 3.54, HBA 3, HBD 3, PSA 67.15, QED 0.74
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIKey: PMIXLUXHOVWMAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 387.55, ALogP 4.34, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): C[C@@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1
InChIKey: QGSUJFJNIKHZDK-CYBMUJFWSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of GST-tagged CARM1 (unknown origin) using tritiated S-adenosylmethionine as substrate at 6 nM by methylation- based filter assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.47, ALogP 4.05, HBA 7, HBD 3, PSA 127.65, QED 0.33
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Cl
InChIKey: AWIFPDZSQINKHC-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.86, ALogP -1.14, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Cl)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: ARZRCJCTMNAFMV-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 13610 nM (pChEMBL 4.869999885559082)
Descriptors: MW 486.96, ALogP 0.37, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: XXLSGXOKOYWUNH-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.31, ALogP -1.04, HBA 6, HBD 3, PSA 139.42, QED 0.5
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: INHQNOSKEMHHAM-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 469.34, ALogP -0.55, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): CCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: VSTITNSXQQZXDD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells preincubated for 15 mins measured after 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.37, ALogP -0.16, HBA 6, HBD 3, PSA 139.42, QED 0.47