lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N3)cc1
InChIKey: CNUIYZSHWWJBCS-SPMZYNGVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2218.42
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC2=O)cc1
InChIKey: OFARABUQMYADPK-UAMWSIFESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 2454.76
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3)cc1
InChIKey: RINJOZGPVHWRDT-UAMWSIFESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2436.75
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC2=O)cc1
InChIKey: PNKOCPLZEAOPJE-UVCUMXAYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2488.92
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3)cc1
InChIKey: HEYITVAXOXMGDD-UVCUMXAYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 2470.9
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)CNC2=O)cc1
InChIKey: BWYXYPSCHUYOGK-RUOFNGCISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2452.66
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(-c4ccccc4)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N3)cc1
InChIKey: ZDKGMHMQQKSKMM-RUOFNGCISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2434.65
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)CNC2=O)cc1
InChIKey: IOAGXJNPEONSFY-WRDKSXDVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 2416.68
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(-c4ccccc4)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N3)cc1
InChIKey: URSPHWUPLQDLJT-WRDKSXDVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2398.67
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)(C)S)C(C)(C)S)cc1
InChIKey: BZLFKKMHQPPZOI-ZAFIYQHQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2344.56
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)(C)S)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)(C)S)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
InChIKey: PGVGNHPDSUYLSY-ABJBDYNXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2326.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N2)NC1=O
InChIKey: PDMPPIBDWKKOGJ-SJPCSGTBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1258.54
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccc(Br)cc2)c1)c1cc2ccccc2o1.[Br-]
InChIKey: FDRMFZCGYDGQSN-NBYYMMLRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.3, ALogP 5.43, HBA 2, HBD 0, PSA 34.09, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1)c1cc2ccccc2o1.[Br-]
InChIKey: KEUONHRQCLSKLM-NBYYMMLRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 385.4, ALogP 4.57, HBA 4, HBD 0, PSA 77.23, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2cc(Br)ccc2o1.[Br-]
InChIKey: MFNBYCDWVGCUNZ-VRTOBVRTSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.3, ALogP 5.43, HBA 2, HBD 0, PSA 34.09, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2cc(Br)ccc2o1.[Br-]
InChIKey: AISJALQHCVIWGW-BXTVWIJMSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 498.19, ALogP 6.19, HBA 2, HBD 0, PSA 34.09, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccc(Br)cc2)c1)c1cc2cc(Br)ccc2o1.[Br-]
InChIKey: JEJPLWDPJJRILG-SZKNIZGXSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 498.19, ALogP 6.19, HBA 2, HBD 0, PSA 34.09, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2cccc(Cl)c2Cl)c1)c1cc2cc(Br)ccc2o1.[Cl-]
InChIKey: YISWGSCSKKWOGQ-WVLIHFOGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.19, ALogP 6.73, HBA 2, HBD 0, PSA 34.09, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1)c1cc2cc(Br)ccc2o1.[Cl-]
InChIKey: ABPKTQDQVZCRML-KQGICBIGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 488.19, ALogP 6.73, HBA 2, HBD 0, PSA 34.09, QED 0.18
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccccc4)c3)oc12.[Br-]
InChIKey: GPYLJIYTOLUHGR-UEIGIMKUSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.43, ALogP 4.67, HBA 3, HBD 0, PSA 43.32, QED 0.28
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccccc4Br)c3)oc12.[Br-]
InChIKey: NTORLFHKPHQTHL-CALJPSDSSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.32, ALogP 5.44, HBA 3, HBD 0, PSA 43.32, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccc(Br)cc4)c3)oc12.[Br-]
InChIKey: KVRDDSMZFGKWGQ-NBYYMMLRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.32, ALogP 5.44, HBA 3, HBD 0, PSA 43.32, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccc(Cl)cc4)c3)oc12.[Cl-]
InChIKey: KJNFZJPMGUKQJZ-NBYYMMLRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.87, ALogP 5.33, HBA 3, HBD 0, PSA 43.32, QED 0.25
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4cccc(Cl)c4Cl)c3)oc12.[Cl-]
InChIKey: MPCQVMJYBZEYEN-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.32, ALogP 5.98, HBA 3, HBD 0, PSA 43.32, QED 0.21
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1.[Br-]
InChIKey: BSZJHBFFHGYMCU-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 340.4, ALogP 4.66, HBA 2, HBD 0, PSA 34.09, QED 0.3
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2Br)cc1)c1cc2ccccc2o1.[Br-]
InChIKey: IFWKCWBHODTONQ-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.3, ALogP 5.43, HBA 2, HBD 0, PSA 34.09, QED 0.25
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2cccc(Cl)c2Cl)cc1)c1cc2ccccc2o1.[Cl-]
InChIKey: CZPWOIUFTOFAPF-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.29, ALogP 5.97, HBA 2, HBD 0, PSA 34.09, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2cc(Br)ccc2o1.[Br-]
InChIKey: FWYFNBPIOYOCEM-WVLIHFOGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.3, ALogP 5.43, HBA 2, HBD 0, PSA 34.09, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: SULDFGHKRPBUKM-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.37, ALogP 2.6, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cccc(C#N)c1)c1ccccc1
InChIKey: OZHKUTHWLVQCQV-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 307.35, ALogP 2.17, HBA 3, HBD 2, PSA 81.99, QED 0.89
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1
InChIKey: UGBYCFJSTVKIHO-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 300.33, ALogP 2.43, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: ASAANGCWEOJNQY-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.37, ALogP 2.3, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: ZUULHXJVFIPCBX-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.34, ALogP 3.31, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cccc(OC(F)(F)F)c1)c1ccccc1
InChIKey: OELFAMSGMBFKJT-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.34, ALogP 3.19, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: NXGVAKZDTBDDGF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 351.23, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: NJMQXDOPRPGGNU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 351.23, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: UOXIOZHWUVLPEL-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.23, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: WWNVOJGEQVAHCU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.23, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cc(F)cc(Cl)c1)c1ccccc1
InChIKey: HMJHAYKUIGBYRN-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.78, ALogP 3.09, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cc(Cl)cc(Br)c1)c1ccccc1
InChIKey: VWKUWZVFYKVZAP-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.68, ALogP 3.71, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: KCPQWEIJKSDUMS-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 342.4, ALogP 2.31, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): C[C@H](NCCNC(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: AVCACUSFRFRYKZ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.8, ALogP 3.42, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): C[C@H](NC(=O)CNCc1cccc(Cl)c1)c1ccccc1
InChIKey: IIHXRNNXQAHPLH-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.8, ALogP 3.31, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)Nc2cccc3ccccc23)c1
InChIKey: KPTMSQHTGZMEFU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 3.32, HBA 4, HBD 3, PSA 88.69, QED 0.62
Compound (SMILES): CC(NC(=O)CSC(=O)c1ccccc1)c1ccccc1
InChIKey: NYTPJIOIBBIUIK-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 299.39, ALogP 3.44, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N[C@H](C)c2ccccc2)c1
InChIKey: ASAANGCWEOJNQY-CYBMUJFWSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.37, ALogP 2.3, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: MWDVCHRYCKXEBY-GFCCVEGCSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.79, ALogP 2.95, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: HUROJPARIBKVDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.86, ALogP 5.24, HBA 5, HBD 3, PSA 102.16, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: JCMIPNLNEAFFHI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.87, ALogP 4.96, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIKey: LPTUQUIXMYJCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 501.9, ALogP 6.98, HBA 5, HBD 3, PSA 88.17, QED 0.27
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1
InChIKey: MUGLOCWLMWYPOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.79, ALogP 7.27, HBA 5, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: RTBZZZASZOKFFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.92, ALogP 5.89, HBA 5, HBD 3, PSA 88.17, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: STQXJADJAGHYFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.91, ALogP 5.14, HBA 6, HBD 3, PSA 101.06, QED 0.36
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: FSOJETPJLCRYOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 600.98, ALogP 7.26, HBA 9, HBD 2, PSA 111.67, QED 0.08
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: ZZPJUIRSEQUVBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.87, ALogP 7.55, HBA 9, HBD 2, PSA 111.67, QED 0.08
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: XUJGWUNUPCSKNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 565, ALogP 6.17, HBA 9, HBD 2, PSA 111.67, QED 0.1
Compound (SMILES): CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)C(=O)OCC
InChIKey: YRNJBFWSGJXXBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 548, ALogP 5.42, HBA 10, HBD 2, PSA 124.56, QED 0.11
Compound (SMILES): N#CC(C#N)=CNc1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c(Cl)c4)c(Cl)c3)c2c1
InChIKey: JGCYWQUYTPYNRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.77, ALogP 7.47, HBA 7, HBD 2, PSA 106.65, QED 0.26
Compound (SMILES): N#CC(C#N)=CNc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: XAKLZFYPIQVZMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.9, ALogP 6.09, HBA 7, HBD 2, PSA 106.65, QED 0.31
Compound (SMILES): N#CC(C#N)=CNc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIKey: TZBMPCSTFWCCIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.89, ALogP 5.34, HBA 8, HBD 2, PSA 119.54, QED 0.36
Compound (SMILES): NC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIKey: XEWDTZOOQNFSOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.86, ALogP 4.91, HBA 5, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIKey: HVRYIRJKLABXOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.92, ALogP 5.56, HBA 5, HBD 4, PSA 108.04, QED 0.29
Compound (SMILES): CCOC(=O)C(=CNC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)C(=O)OCC
InChIKey: DEXIJEFBJFUCPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 621.03, ALogP 5.55, HBA 9, HBD 4, PSA 160.64, QED 0.08
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: RVWOJJBVBVIEID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 271.32, ALogP 2.22, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CCC(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: XNGHHIXTKBGWJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 285.35, ALogP 2.61, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: MFNVTAZNELNQEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.37, ALogP 2.85, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: FHQYMWVZSUSGOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(C1CC1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: LAIRLBIWFMAKAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 297.36, ALogP 2.61, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: YNBNWPHFPQRKNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(C1CCCC1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: NRYRAIXAMMUJTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.41, ALogP 3.39, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: UOLNZJKLKAYSAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.42, ALogP 3.44, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: UPHRVLGBWYCCHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.39, ALogP 3.51, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: XOQJPJSVYVFMJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(c1cccc(F)c1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: SXHQNAYNRIKCLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: ONGQCRPEKGKVED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: HNDHDSBIEUXKJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.84, ALogP 4.17, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): O=C(c1ccccn1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: FPCYABGTHNVDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.91, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: ZPLKMJYGSBCAGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.91, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: UOXLZWIVCQPQKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.11, HBA 5, HBD 0, PSA 60.5, QED 0.74
Compound (SMILES): O=C(c1ccno1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: IWBFTOGNHZBBLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 324.34, ALogP 2.5, HBA 6, HBD 0, PSA 73.39, QED 0.74
Compound (SMILES): O=C(c1nccs1)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: XNYPQCWCRODOET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 340.41, ALogP 2.97, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3F)cc21
InChIKey: KOWPZRJACNXZAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(COc3cccc(F)c3)cc21
InChIKey: OLKQZPTXYHYAGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccc(F)cc3)cc21
InChIKey: DPBXGWMHERDNKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(COc3cc(F)cc(F)c3)cc21
InChIKey: ZPPXXCBBQVGQER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.3, ALogP 2.5, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): CC(=O)N1CCCn2nc(COc3cc(F)cc(C#N)c3)cc21
InChIKey: GLVIFRWSQPPDSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 2.23, HBA 5, HBD 0, PSA 71.15, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(COc3cccnc3)cc21
InChIKey: QNQFDFZDDOWVEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 1.61, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccncc3)cc21
InChIKey: APVFKMKRUZMGMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 1.61, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): CC(=O)N1CCCn2nc(CSc3ccccc3)cc21
InChIKey: BZZMZRJVPNJUED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.39, ALogP 2.93, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CC(=O)N1CCCn2nc(C[S+]([O-])c3ccccc3)cc21
InChIKey: HCHSPNPEJQQEFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 1.95, HBA 4, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CC(=O)N1CCCn2nc(CS(=O)(=O)c3ccccc3)cc21
InChIKey: XJAGNRMGVCANFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.39, ALogP 1.61, HBA 5, HBD 0, PSA 72.27, QED 0.86
Compound (SMILES): CC(=O)N1CCCn2nc(CNc3ccccc3)cc21
InChIKey: OAJKWERQVLCURO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.25, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CC(=O)N1CCCn2nc(CN(C)c3ccccc3)cc21
InChIKey: JXUGGUZOSJMFPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.36, ALogP 2.28, HBA 4, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): CC(=O)N1CCCn2nc(CN(C)C3C4CC3C4)cc21
InChIKey: WGSCYEWTWWGSPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.37, ALogP 1.48, HBA 4, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): CC(=O)N1CCCn2nc(CN3CCc4ccccc43)cc21
InChIKey: LVYOQWSULCOSMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 2.2, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(=O)N1CCCn2nc(CN3CCCc4ccccc43)cc21
InChIKey: IBVLOHGCFXMGRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.59, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CC(=O)N1CCCn2nc(CN3CCOc4ccccc43)cc21
InChIKey: CNVYGMQSVFPNIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.37, ALogP 2.04, HBA 5, HBD 0, PSA 50.6, QED 0.85
Compound (SMILES): CC(=O)N1c2cc(COc3ccccc3)nn2CCC1C
InChIKey: IHRUOBGUAASDAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.35, ALogP 2.61, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): CC(=O)N1c2cc(COc3ccccc3)nn2CCC1c1ccccc1
InChIKey: ARMOVYXWYVHALH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 347.42, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3)nc21
InChIKey: VVNKJGAZNGDOQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 272.31, ALogP 1.61, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: OFEXDHUBLMOHCY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.45, ALogP 4.91, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): COc1ccc(C(C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4