lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(B(O)O)cc2)cc1
InChIKey: DQNUMXGWPFYSAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 297.16
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(B(O)O)cc1
InChIKey: GGPPJOOOPMTLOV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.15
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(B(O)O)cc1
InChIKey: AAUCAVUVHBOOPF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 255.08
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(B(O)O)cc1
InChIKey: YWSDNHQAIDFIHZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.11
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(B(O)O)cc1
InChIKey: NFDILXGODPQDEA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 331.18
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIKey: NOGZPPQOFGHNLA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.16
Compound (SMILES): O=C(NCCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIKey: FRJSPXQFNQHUTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 311.19
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCc2ccc(B(O)O)cc2)cc1
InChIKey: DHAWXGSWEIZPIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.21
Compound (SMILES): COc1cc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1B(O)O
InChIKey: ANLHFFUCNTWGQE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.23
Compound (SMILES): O=C(Cn1cccc(NCc2ccccc2Cl)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: UXFJLFWKUXITFG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 450.75, ALogP 4.74, HBA 4, HBD 2, PSA 63.13, QED 0.55
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCc1ccccc1
InChIKey: SBUPRSNOKJTUNX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.31, ALogP 4.08, HBA 4, HBD 2, PSA 63.13, QED 0.61
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCCc1ccccc1
InChIKey: LKCFLVOVENFJOI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 430.34, ALogP 4.13, HBA 4, HBD 2, PSA 63.13, QED 0.57
Compound (SMILES): O=C(Cn1cccc(NCc2cccs2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: LGWDTSRXGNZMEZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 422.34, ALogP 4.15, HBA 5, HBD 2, PSA 63.13, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2CNc2cccn(CC(=O)NCc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: UHSWLMHSAXLCLH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 559.48, ALogP 4.43, HBA 7, HBD 2, PSA 102.2, QED 0.32
Compound (SMILES): O=C(Cn1cccc(NCCCc2ccccc2)c1=O)NCCc1ccc(Cl)c(Cl)c1
InChIKey: MGNHSJBIYTXENG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 458.39, ALogP 4.56, HBA 4, HBD 2, PSA 63.13, QED 0.44
Compound (SMILES): O=C(Cn1cccc(NCc2cccc(Cl)c2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: WDKGAVMGWIOAHA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 450.75, ALogP 4.74, HBA 4, HBD 2, PSA 63.13, QED 0.55
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(Cl)cc2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: GVEFEWQLIFRMCM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.75, ALogP 4.74, HBA 4, HBD 2, PSA 63.13, QED 0.55
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: DKZOEKMXIOCORA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.2, ALogP 5.39, HBA 4, HBD 2, PSA 63.13, QED 0.47
Compound (SMILES): O=C(Cn1cccc(NCc2ccccc2Cl)c1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DPIBXDRPZALTIV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 436.73, ALogP 5.06, HBA 4, HBD 2, PSA 63.13, QED 0.57
Compound (SMILES): O=C(Cn1cccc(NCc2ccc([N+](=O)[O-])cc2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: ZRMHZKAAOFXZDN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.31, ALogP 3.99, HBA 6, HBD 2, PSA 106.27, QED 0.39
Compound (SMILES): O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: RYQUPYCEUNCJPB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.26, ALogP 4.05, HBA 4, HBD 2, PSA 80.2, QED 0.66
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ORRIJJGJOPRTRR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 471.17, ALogP 5.71, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCCc1ccc(Cl)c(Cl)c1
InChIKey: HCBQSDKQIUQAFO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as formation of inorganic phosphate from glucose-1-phosphate by colorimetry
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.23, ALogP 5.43, HBA 4, HBD 2, PSA 63.13, QED 0.43
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChIKey: MHVFYPJGWYVWOZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 262.31, ALogP 3.9, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GLMRUSHASPIVOE-ROMGDTQASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells preincubated for 30 mins followed by addition of cAMP-d2 conjugate/cryptate conjugate incubated for 60 mins by fluorescence analysis
Measurement: EC50 = 0.0766 nM (pChEMBL 10.119999885559082)
Descriptors: MW 3337.75
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIKey: SBUYGLZLKPSUAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 397.88, ALogP 5.8, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1[Se]2
InChIKey: ILFYOWGJBKEMSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.17
Compound (SMILES): Clc1ccc2c(c1)Nc1ccccc1[Se]2
InChIKey: RYEDDRYHYDLXMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 280.62
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2[Se]c2ccccc21
InChIKey: VEFIYLBMXGJEDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.28
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2[Se]c2ccccc21
InChIKey: WJTDBRSQCOOMQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.31
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2[Se]c2ccccc21
InChIKey: ZZYXEZHDTZEGCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 378.33
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccccc32)cc1
InChIKey: IWDIEKVSHZWZHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.31
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[Se]c3ccccc32)c1
InChIKey: IPZGCQPSTXGNCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.31
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccccc32)cc1OC
InChIKey: YEHFSSWVVCTEIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.33
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2[Se]c2ccc(Cl)cc21
InChIKey: OPCLKGNUDFLWKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.72
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2[Se]c2ccc(Cl)cc21
InChIKey: VMHLPSJKQKSYDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.75
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2[Se]c2ccc(Cl)cc21
InChIKey: CJAJJMPCCMJBPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.78
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccc(Cl)cc32)cc1
InChIKey: XHNYLCDQTSDLAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 414.75
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[Se]c3ccc(Cl)cc32)c1
InChIKey: VCIWBDDYIOWPAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 414.75
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccc(Cl)cc32)cc1OC
InChIKey: GDNYKZBBMBYGFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.78
Compound (SMILES): CCc1oc(=O)c(C(c2ccccc2)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C
InChIKey: SDYGMGSIEXXSBI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.54, ALogP 5.22, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CC(=O)c1c(O)c(CC=C(C)C)c(O)c(C(c2ccccc2)c2c(O)cc(C)oc2=O)c1O
InChIKey: DZNLZPYKBPPCSJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.49, ALogP 4.66, HBA 7, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1
InChIKey: VZPLPGICHZXOCQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.53, ALogP 5.15, HBA 7, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: DLXPEHZOOACWGN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1C
InChIKey: KUBQARQJQHKFTA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIP as substrate and NRH as cofactor in absence of BSA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.41, ALogP 3.8, HBA 3, HBD 4, PSA 112.88, QED 0.43
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc(F)c3)o2)cc1
InChIKey: BUEHMSAZLGQJCI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 280.3, ALogP 4.04, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(F)cc3)o2)cc1
InChIKey: LQUQCYOUGHUPQX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.3, ALogP 4.04, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIKey: QPZSMDYUZHYYRE-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 341.21, ALogP 4.66, HBA 2, HBD 2, PSA 63.01, QED 0.54
Compound (SMILES): CC(=O)O.COc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: OWMYSGRDHPYLQI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 292.34, ALogP 3.91, HBA 3, HBD 2, PSA 72.24, QED 0.57
Compound (SMILES): CC(=O)O.Cc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: HVZWAVGRANVVMB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.34, ALogP 4.21, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC(=O)O.CCc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: PHZUSARVUFJXTN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 290.37, ALogP 4.46, HBA 2, HBD 2, PSA 63.01, QED 0.55
Compound (SMILES): CC(=O)O.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: LFPZSPQUQMLABY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.42, ALogP 5.2, HBA 2, HBD 2, PSA 63.01, QED 0.52
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: XREUMTIIVXANEU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.31, ALogP 3.81, HBA 4, HBD 2, PSA 106.15, QED 0.33
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: MMJBZBNZFDJGIU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 307.31, ALogP 3.81, HBA 4, HBD 2, PSA 106.15, QED 0.33
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)[nH]2)cc1
InChIKey: UTRLTFMGTYIAGA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.33, ALogP 3.63, HBA 1, HBD 3, PSA 65.66, QED 0.49
Compound (SMILES): CC(=O)O.Cn1c(-c2ccccc2)ccc1-c1ccc(C(=N)N)cc1
InChIKey: INUJIIXCXQYUDT-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the prsence of BSA
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 275.36, ALogP 3.64, HBA 2, HBD 2, PSA 54.8, QED 0.56
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIKey: JCXJUPGTOXNJCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.95, ALogP 4.97, HBA 8, HBD 2, PSA 89.25, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: GVZWJBACHKMERR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.98, ALogP 5, HBA 8, HBD 1, PSA 80.46, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCNC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: KXRFLRBMOABABP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488, ALogP 4.84, HBA 8, HBD 2, PSA 80.13, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: LZOXZXDSTXEKGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.98, ALogP 5.27, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIKey: KGSZHKRKHXOAMG-QFBSZDFWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in human A549 cells assessed as ILbeta -induced-PGE2 production by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): O=C(Nc1ccc2c(c1)c1ccccc1n2CCO)c1ccccc1C(F)(F)F
InChIKey: RXVOFPXZHVKZIL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human microsomal PGES1 using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.38, ALogP 5.06, HBA 3, HBD 2, PSA 54.26, QED 0.51
Compound (SMILES): Cc1cc2nc(N3CCC(C(=O)NC4CCCC4)CC3)n(C(C)C)c2cc1C
InChIKey: FPPVJOTXZIRXTF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 using PGH2 as substrate incubated for 90 secs by MDA-TBA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.55, ALogP 4.51, HBA 4, HBD 1, PSA 50.16, QED 0.85
Compound (SMILES): CC1=NN(C(N)=S)C(=O)/C1=N/Nc1cccc(Br)c1
InChIKey: JTQOXDCWSPRSKW-OQLLNIDSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 using PGH2 as substrate incubated after 75 secs by MDA-TBA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.21, ALogP 1.68, HBA 5, HBD 2, PSA 83.08, QED 0.63
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: QDCQIUARLPAVMI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.87, ALogP 6, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1F
InChIKey: ADHKPBALUJPCKI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human microsomal PGES1 using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 20 secs by enzyme immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.46, ALogP 6.49, HBA 5, HBD 1, PSA 43.38, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc2c(C)c(CC(C)(C)C(=O)O)n(Cc3ccc(Cl)cc3)c2cc1F
InChIKey: CSGLOKXQAGDYIR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 (unknown origin)
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 479.98, ALogP 7.12, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2cc(F)c(-c3ccccc3Cl)cc12
InChIKey: IGAXHQSKSOIWJH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.4, ALogP 7.76, HBA 2, HBD 1, PSA 42.23, QED 0.3
Compound (SMILES): CC(=O)c1ccccc1-c1cc2c(C)c(CC(C)(C)C(=O)O)n(Cc3ccc(Cl)cc3)c2cc1F
InChIKey: UYKSHDQGHGMNJG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.99, ALogP 7.31, HBA 3, HBD 1, PSA 59.3, QED 0.28
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: LNGOACYVBRPKCR-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.51, ALogP 6.41, HBA 6, HBD 2, PSA 99.88, QED 0.19
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WIMIKYREURPSOR-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.57, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccc2cccc(O)c2c1)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: NOSNXRLWJBVCAZ-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.57, ALogP 4.68, HBA 4, HBD 4, PSA 87.38, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)c[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QJGQTBOHSOZKLJ-RKQHYHRCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-b using alpha-D-glucose-1-phosphate as substrate by Dixon plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.32, ALogP -0.41, HBA 6, HBD 5, PSA 118.83, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NRPWZWOXDUROHO-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa using Glc-1-P as substrate incubated for 15 mins
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 373.43, ALogP 1.48, HBA 7, HBD 4, PSA 103.04, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)c[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AXGMUNPLTDCCLX-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-b using alpha-D-glucose-1-phosphate as substrate by Dixon plot analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.38, ALogP 0.74, HBA 6, HBD 5, PSA 118.83, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: PCEDFPTYRADALF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 2.25, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(C(c1ccccc1)S(=O)(=O)O)N1CCCC2CCCCC21
InChIKey: TZBWTLMZWRTUAP-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as substrate incubated for 10 mins and measured by spectrophotometric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.44, ALogP 2.8, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIKey: RYCBSFIKWACFBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.07, ALogP 5.04, HBA 8, HBD 1, PSA 88.83, QED 0.37
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNCC3)c2n1
InChIKey: GMQHFTHVKUIAEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 490.01, ALogP 4.31, HBA 8, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: QEFLWXKYNFVJSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 463.97, ALogP 4.05, HBA 8, HBD 2, PSA 111.61, QED 0.38
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: PJYRMGKJLXENCU-IRJFHVNHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 504.04, ALogP 4.83, HBA 8, HBD 2, PSA 111.61, QED 0.39
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: PKIRBWTZDHRUJE-XGAFWQRZSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 503.05, ALogP 5.43, HBA 7, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: HWHNITBPQIFDQC-RUCARUNLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.01, ALogP 4.44, HBA 8, HBD 2, PSA 111.61, QED 0.43
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1
InChIKey: ICNMDSYSAGMRJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.93, ALogP 3.69, HBA 8, HBD 2, PSA 105.82, QED 0.44
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNC(=O)C3)c2n1
InChIKey: GYMFXAFMBGPIFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 503.99, ALogP 3.84, HBA 8, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1
InChIKey: BSGQVUPHCVNSRM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.96, ALogP 2.91, HBA 9, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: MIKSFVUBHJVZMS-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 507.98, ALogP 3.01, HBA 10, HBD 2, PSA 130.07, QED 0.4
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: ZBCMHWUFWQFPLV-VVOJOOEHSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](NC)CO3)c2n1
InChIKey: SGTPEULULIFDRG-RXAXNXDRSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.99, ALogP 3.48, HBA 9, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1
InChIKey: UFUJWBLMFIYWJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 519.01, ALogP 3.49, HBA 9, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1
InChIKey: ZVGQZSQDTLALCO-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK phosphorylation at S298 residue after 2 hrs by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 510.98, ALogP 4.77, HBA 7, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)OC1c1ccc(Cl)c(Cl)c1
InChIKey: JVAXOFPDSGMWJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 69360 nM (pChEMBL 4.159999847412109)
Descriptors: MW 336.18, ALogP 3.63, HBA 4, HBD 0, PSA 54.79, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)c(Cl)c3)O2)cc1
InChIKey: GNAXXKZHMNVGSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 217.99 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.22, ALogP 4.24, HBA 4, HBD 0, PSA 51.13, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIKey: WQMGPMPSDQLUCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 19.35 nM (pChEMBL 7.710000038146973)
Descriptors: MW 349.22, ALogP 4.54, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIKey: NXFBQGHZUYEBSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 626.82 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.63, ALogP 4.89, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1ccc(Cl)c(Cl)c1
InChIKey: RCEVUDNEPLSFBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.19, ALogP 4.14, HBA 5, HBD 0, PSA 85.04, QED 0.59
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIKey: ZGNPMMZMNFDCPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 67.69 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.09, ALogP 5, HBA 3, HBD 0, PSA 41.9, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2ccccc2C)OC1c1ccc(Cl)c(Cl)c1
InChIKey: XADGXWVMHPJHJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 349.22, ALogP 4.54, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: NXFBQGHZUYEBSV-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 203.59 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.63, ALogP 4.89, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: RCEVUDNEPLSFBC-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 380.19, ALogP 4.14, HBA 5, HBD 0, PSA 85.04, QED 0.59