lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: XKFNXVGANVXVEU-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2nnnn2Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: YIXFIKCRDGRBDB-INIZCTEOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 1.57, HBA 8, HBD 0, PSA 118.36, QED 0.47
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC4CNCC4C3)cc21
InChIKey: NRDVAJOENOZFEL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.53, ALogP 1.6, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: VCEGMGYGAGZEIK-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.46, ALogP -0.02, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCN(CC)c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CBVUGFZCDWMPHK-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 0.39, HBA 10, HBD 4, PSA 137.66, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: IGILDMOZLJCRKA-QMWPFBOUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.31, ALogP -2.18, HBA 10, HBD 5, PSA 160.44, QED 0.42
Compound (SMILES): CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: BJSAZVHNGHCHQZ-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.34, ALogP -1.79, HBA 10, HBD 5, PSA 160.44, QED 0.43
Compound (SMILES): CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: UUMNNXVQIQCMFL-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.37, ALogP -1.4, HBA 10, HBD 5, PSA 160.44, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: LWXHVFUOAMOHGI-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.39, ALogP -1.01, HBA 10, HBD 5, PSA 160.44, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: NPUPFMDILXTXOB-AEISUSGSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.38, ALogP -1.26, HBA 10, HBD 5, PSA 160.44, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: LVFANRYLYOVHFI-BQVMBELUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.41, ALogP -0.87, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: INGLINQFJUMLPQ-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.43, ALogP -0.48, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: FZEBWDIAMQALDL-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: COWISZMOCNTFLF-PFHKOEEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.86, ALogP 0.04, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(F)c1
InChIKey: FEXFEAGCZJXWRJ-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 51980 nM (pChEMBL 4.28000020980835)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(F)cc1
InChIKey: ZRKZJGQFXXVDFZ-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 85380 nM (pChEMBL 4.070000171661377)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: FSBYFESMSCCEQW-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 411.59, ALogP 6.16, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)C)cc2)cc(OC)c1
InChIKey: IOACASOMKKWUGA-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 383.53, ALogP 5.38, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: JJADWCGVNZDLII-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 439.64, ALogP 6.94, HBA 4, HBD 0, PSA 30.93, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCC3)cc2)cc(OC)c1
InChIKey: TYJWJWNYNQXCKH-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.57, ALogP 5.91, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3)cc2)cc(OC)c1
InChIKey: FHGKGCQZIQACCT-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 423.6, ALogP 6.3, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3C)cc2)cc(OC)c1
InChIKey: QEPBSXPPRRCFDP-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 437.62, ALogP 6.69, HBA 4, HBD 0, PSA 30.93, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCC(O)CC3)cc2)cc(OC)c1
InChIKey: BYHMWWZOULEMAD-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 23130 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.6, ALogP 5.27, HBA 5, HBD 1, PSA 51.16, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCOCC3)cc2)cc(OC)c1
InChIKey: LHGCFRKDUZMNLQ-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 34320 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.57, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: CHSTYTAVTIUSBI-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 89560 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.52, ALogP 5.39, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: YHXMXOIXOYVPAO-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 77310 nM (pChEMBL 4.110000133514404)
Descriptors: MW 417.55, ALogP 5.78, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ODDLUJFKRBXEAV-INIZCTEOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.49, ALogP 2.89, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: HBEKNGSODXFMMQ-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 2.54, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: GAHXAXBPTNBDFH-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.34, ALogP 3.3, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: BPUYCCMTBNUYAN-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.89, ALogP 3.19, HBA 4, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: AMNQDPUKNDHUGB-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 2.68, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: VZUJUIONFIJSIE-AWEZNQCLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 3878 nM (pChEMBL 5.409999847412109)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2cccc(I)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: CGZTYJDMCMAZBO-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: JQQCMQLLJHRXIA-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CF)ccc32)cc1
InChIKey: DKRXATGOSDBMOO-HNNXBMFYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac-VEID-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: PIGGZGJQYDLIOC-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 40580 nM (pChEMBL 4.389999866485596)
Descriptors: MW 431.58, ALogP 6.17, HBA 4, HBD 0, PSA 30.93, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: BHJFIDLOLKHINR-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 43670 nM (pChEMBL 4.360000133514404)
Descriptors: MW 445.6, ALogP 6.56, HBA 4, HBD 0, PSA 30.93, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: AVFUXTVJYXLXST-BUHFOSPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 26380 nM (pChEMBL 4.579999923706055)
Descriptors: MW 459.63, ALogP 6.95, HBA 4, HBD 0, PSA 30.93, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: XNUWHVLVNUBDJT-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 41670 nM (pChEMBL 4.380000114440918)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: HUTVEAXPXCBURP-FOCLMDBBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 46850 nM (pChEMBL 4.329999923706055)
Descriptors: MW 487.68, ALogP 7.73, HBA 4, HBD 0, PSA 30.93, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: GRRRZGUPRWBZCH-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: XPQCSVSGABSVCD-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(OC)c1
InChIKey: PPOSVTRUDAFCMW-BUHFOSPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(OC)cc1
InChIKey: YBLRBPIBVJGKEZ-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1F
InChIKey: SCGDNTYOVUGZDM-BUHFOSPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using S-butyrylcholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 53030 nM (pChEMBL 4.28000020980835)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1ccccc1
InChIKey: YTSNWZDQHQNOFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 V106A mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 2.78, HBA 6, HBD 0, PSA 70.3, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
InChIKey: ZDJFVFYJAYZNFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.09, HBA 6, HBD 0, PSA 70.3, QED 0.49
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
InChIKey: VIWUAOMHSRCSMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: ZNDVGZNYUFTVCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 565.34, ALogP 4.01, HBA 6, HBD 1, PSA 53.4, QED 0.51
Compound (SMILES): Cn1ncc2c1-c1c(Br)sc(Br)c1C2NC(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: PPGMIPTWTYYHRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride by spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.33, ALogP 4.15, HBA 6, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)cnc2[nH]1)C(F)(F)F
InChIKey: FVVCINVYALBDMF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(C(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GODBXMQWXMDZOL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.48, ALogP 5.73, HBA 3, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: ZESLIMQZPCLMJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(-c3cccnc3)ncc2[nH]1)C(F)(F)F
InChIKey: OKFDQVOVQDXKRE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.49, ALogP 5.67, HBA 4, HBD 2, PSA 74.69, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCCC3)ncc2[nH]1)C(F)(F)F
InChIKey: JJGDCOFMYMNIND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.51, ALogP 5.21, HBA 4, HBD 2, PSA 65.04, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: LBBVZEVHJCWQLW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.51, ALogP 4.45, HBA 5, HBD 2, PSA 74.27, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(N3CCS(=O)(=O)CC3)ncc2[nH]1)C(F)(F)F
InChIKey: VIQIHMYRFPSQJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.57, ALogP 3.84, HBA 6, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: RIPQLOCNIOPCFT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: RCQVRWJFEKOHOS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
InChIKey: YUENOOALVDTBKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.37, ALogP 4.01, HBA 4, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: YODZJEXOVOLTHE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.41, ALogP 4.47, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: GOOXKCJWRRSCPC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.41, ALogP 4.24, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: AZYGKDQZZHOKOM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.87, ALogP 4.75, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VORSJOLOEGVROH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.48, ALogP 3.57, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
InChIKey: ABDAGDDZOUDCKI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnncc2[nH]1)C(F)(F)F
InChIKey: YGMWYZPIFDQGCI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)nnc2[nH]1)C(F)(F)F
InChIKey: NLCVZOCZDYTQEL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.5, ALogP 6.28, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
InChIKey: ADHVTOAGYGEFSM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
InChIKey: RSMAEJMIEPTWJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nccnc2[nH]1)C(F)(F)F
InChIKey: JXOGFYZFEZZKKQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.4, ALogP 4.61, HBA 3, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4)cc(O)c3c2=O)cc1)Cc1ccccc1
InChIKey: GKGSKVGZCUKOSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 648.84, ALogP 8.53, HBA 7, HBD 1, PSA 75.38, QED 0.09
Compound (SMILES): CCN(CCCCOc1ccc(-c2coc3cc(OCCCCN(CC)Cc4ccccc4OC)cc(O)c3c2=O)cc1)Cc1ccccc1OC
InChIKey: FFTKMAHTNAEBCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 708.9, ALogP 8.55, HBA 9, HBD 1, PSA 93.84, QED 0.08
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: LBTOPZNPHLIWMH-JLMWRMLUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D measured for 1 hr by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.43, ALogP 2, HBA 6, HBD 1, PSA 100.94, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: DWEUDIDNAOSEBW-UVFQYZLESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13
Compound (SMILES): CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: DPAVVGLNAXECAW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.59, ALogP 5.3, HBA 4, HBD 5, PSA 142.29, QED 0.18
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc(C2CC(C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-SVXHESJVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: JPTLLIYJDQIUGS-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 3.2, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1
InChIKey: GCNBJSNHYPKHIT-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 3.06, HBA 6, HBD 1, PSA 110.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: IFEXCZMSTXWJSK-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.45, ALogP 4.56, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CTZSMGLKBKOIGG-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.24, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZJADCXIYQQSUTG-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 2.78, HBA 5, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CC1)CC2
InChIKey: HSHWZKWKCGIOIO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.46, ALogP 5.33, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(C4CC4)nn3)ccc2O1
InChIKey: ZWYPJDBZYYMITJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 1.84, HBA 6, HBD 0, PSA 74.08, QED 0.79
Compound (SMILES): CC(C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: FUZSGZMZUBIEFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 2.26, HBA 6, HBD 0, PSA 74.08, QED 0.76
Compound (SMILES): CC(C)(O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: YPPSQHZHUZLPGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.33, ALogP 1.19, HBA 7, HBD 1, PSA 94.31, QED 0.84
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(Cl)c4)nn3)ccc2O1
InChIKey: UABQEBOHSTUENA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(Cl)cc4)nn3)ccc2O1
InChIKey: MWAQJYJKUFFEPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66