lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)C2(C1)C(c1ccccc1C)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: GZHWOWUNUOKQRR-QUPMIFSKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 21780 nM (pChEMBL 4.659999847412109)
Descriptors: MW 593.73, ALogP 6.25, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)C2(C1)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: ZEHIRYNFPGYZQO-HPNDGRJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 17520 nM (pChEMBL 4.760000228881836)
Descriptors: MW 625.73, ALogP 5.65, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)C2(C1)C(c1ccccc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: JQSUUSZHKMMGBH-LKUDQCMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
Descriptors: MW 634.56, ALogP 6.94, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: WKRARQQHTGIAMB-LKUDQCMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 601.65, ALogP 5.91, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: DDTRRIBPIFQHCW-NLRVBDNBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 655.67, ALogP 5.45, HBA 8, HBD 2, PSA 164.79, QED 0.16
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)C2(C1)C(c1ccc(Cl)cc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: ANQOWMBQGIMWKJ-XQNSMLJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 27120 nM (pChEMBL 4.570000171661377)
Descriptors: MW 703.45, ALogP 8.24, HBA 4, HBD 2, PSA 78.51, QED 0.21
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)C2(C1)C(c1ccc(C)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: MSMAJQJDHZWCFA-JBASAIQMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 593.73, ALogP 6.25, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: DXSGFFLMHZSWHH-LHLOQNFPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 634.56, ALogP 6.94, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)C2(C1)C(c1ccc(F)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: FPZCWCYCRZUEPX-LHLOQNFPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 601.65, ALogP 5.91, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)C(c1cccc3ccccc13)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: KTHVQFJATFNEQU-MHTZHOPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 665.79, ALogP 7.94, HBA 4, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: UGWIFDJHTAMVLO-SMTCOIIISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 801.95, ALogP 7.64, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)C2CC(c3ccccc3)NC23C(=O)Nc2ccccc23)CC2(C1=O)C(c1ccccc1C)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: AYADTTYOFUSCDL-DMFHDPHMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 29070 nM (pChEMBL 4.539999961853027)
Descriptors: MW 830, ALogP 8.26, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)C2CC(c3ccccc3)NC23C(=O)Nc2ccccc23)CC2(C1=O)C(c1ccccc1OC)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: MCNQVYIDZMVRIJ-ZONNCAFXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 32120 nM (pChEMBL 4.489999771118164)
Descriptors: MW 862, ALogP 7.66, HBA 8, HBD 4, PSA 138.1, QED 0.12
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2Cl)C(=O)C2(C1)C(c1ccccc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: STPXXOQSUOETSH-DNGXXSEMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 870.84, ALogP 8.95, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: AZVZGCOKTVXECR-DNGXXSEMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 35860 nM (pChEMBL 4.449999809265137)
Descriptors: MW 837.93, ALogP 7.92, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)C2(C1)C(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: RHRYTRGQUDIGNO-KVQDIILNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 17630 nM (pChEMBL 4.75)
Descriptors: MW 891.94, ALogP 7.46, HBA 10, HBD 4, PSA 205.92, QED 0.07
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)C2(C1)C(c1ccc(Cl)cc1Cl)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: PJKINVIECVJFHX-AWSUPERCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 939.73, ALogP 10.26, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)C3CC(c4ccccc4)NC34C(=O)Nc3ccccc34)CC3(C2=O)C(c2ccc(C)cc2)C(c2ccccc2)NC32C(=O)Nc3ccccc32)cc1
InChIKey: ZLBOAMOMRMHKAC-YWIBTEMISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 830, ALogP 8.26, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: HJVFNWKBWKSMHE-ROMHNNFLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 27810 nM (pChEMBL 4.559999942779541)
Descriptors: MW 870.84, ALogP 8.95, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(F)cc2)C(=O)C2(C1)C(c1ccc(F)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: AYFLZIUKYLFHRJ-ROMHNNFLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 14420 nM (pChEMBL 4.840000152587891)
Descriptors: MW 837.93, ALogP 7.92, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)C(c1cccc3ccccc13)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIKey: JYQQDFZGMIWZQV-JBXJJHIASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 19220 nM (pChEMBL 4.71999979019165)
Descriptors: MW 902.07, ALogP 9.95, HBA 6, HBD 4, PSA 119.64, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1F)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IVTRAXDWFJKHBQ-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.4, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BFZPBFBGBXUHJU-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 440.42, ALogP 5.58, HBA 2, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KUVCVJKESKLYAQ-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.42, ALogP 5.76, HBA 2, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1
InChIKey: JVMVEQNAOBKHGV-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.42, ALogP 5.76, HBA 2, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JMAPYRQQGGOOPM-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.42, ALogP 5.76, HBA 2, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: RREDPSSHBWAHDN-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.4, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: OQFRFDAPIXJIKN-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.4, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KYBFEYCXOMJKFZ-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.4, ALogP 5.28, HBA 2, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JISPWJVBLUILMZ-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.42, ALogP 5.16, HBA 1, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ADWVGSJVDLIDEK-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.39, ALogP 4.77, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: OGMWZDQYXGKSBP-YVEFUNNKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.37, ALogP 5.31, HBA 1, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: OGMWZDQYXGKSBP-SJKOYZFVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.37, ALogP 5.31, HBA 1, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(NC(c1ccccc1)C(F)(F)F)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: WVQDQASCINKZNW-ZMFCMNQTSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 478.44, ALogP 6.67, HBA 1, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1C(=O)Nc1ccc(F)cc1
InChIKey: BJPSYGAFXLPUEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.43, ALogP 6.2, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CC(F)(F)c2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: UIHWUXUEBNUTFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.38, ALogP 6.57, HBA 1, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ncccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: RORQRTUPQNMYOQ-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cnccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: JWIJQYXDPMEFKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2ccncc2C1c1ccc(C(F)(F)F)cc1
InChIKey: HWFXDMOBQPNQNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: PDHSWFCNOPFHAS-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.39, ALogP 5.42, HBA 2, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cncnc2C1c1ccc(C(F)(F)F)cc1
InChIKey: HBSIDFVCWOXNNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.38, ALogP 4.81, HBA 3, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2nccnc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JDUBVWRDXFALAF-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.38, ALogP 4.81, HBA 3, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: GFCKYRRYSOERHO-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 398.39, ALogP 4.68, HBA 3, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCc3cccnc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PJWAFJPMMZFFDP-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.41, ALogP 5.15, HBA 3, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: DDBWYSSPWMXBIY-MEDUHNTESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 417.35, ALogP 4.71, HBA 2, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)nc1)C(F)(F)F
InChIKey: LNASUHVWTPAEAO-MEDUHNTESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.35, ALogP 4.71, HBA 2, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIKey: DUXMKWWZEUJFIF-APPDUMDISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.36, ALogP 5.45, HBA 1, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIKey: BFQHDZVFGYDEMD-MGPLVRAMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced Ca2+ influx incubated 2.5 mins prior to icilin challenge by luminometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.34, ALogP 4.85, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2ccc(O)cc2)c1
InChIKey: TUWUBWLFGQNINR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.41, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2ccc(O)c(F)c2)c1
InChIKey: POTFKZXULMLODU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 38240 nM (pChEMBL 4.420000076293945)
Descriptors: MW 281.29, ALogP 3.55, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2ccn(-c3ccc(O)c(F)c3)c2)cc1
InChIKey: NBMQZSMZSLIZOO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 26190 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.31, ALogP 3.56, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): COc1cccc(C(=O)c2ccn(-c3ccc(O)c(F)c3)c2)c1
InChIKey: PGMKFDQBEICKFA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 28690 nM (pChEMBL 4.539999961853027)
Descriptors: MW 311.31, ALogP 3.56, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1ccn(-c2ccc(O)c(F)c2)c1
InChIKey: HXFAFEBPRNIRRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.28, ALogP 4.45, HBA 4, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): O=C(c1ccn(-c2ccc(O)c(F)c2)c1)c1ccc(Br)cc1F
InChIKey: BLPVXHXQPWXBHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.17, ALogP 4.45, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)C(F)(F)F)n(-c2ccc(O)c(F)c2)c1
InChIKey: OTOKYNSJRCLFTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 20380 nM (pChEMBL 4.690000057220459)
Descriptors: MW 377.29, ALogP 4.3, HBA 4, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)C(F)F)n(-c2ccc(O)c(F)c2)c1
InChIKey: UVEABFPADXQPTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.3, ALogP 4, HBA 4, HBD 1, PSA 59.3, QED 0.7
Compound (SMILES): O=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)(F)F
InChIKey: UXGOBTWLFNRLCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.18, ALogP 3.07, HBA 3, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): O=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)F
InChIKey: LNNULKVTZHKXCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.19, ALogP 2.77, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
InChIKey: RBLGKKZTMVKMNE-CPCSJTIGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.65, ALogP 2.44, HBA 7, HBD 3, PSA 108.36, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4)C[C@H]3N2C1=O
InChIKey: LTFVDAMNPLQBHE-WFMNFSIZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 412.58, ALogP 1.8, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Br)cc4)C[C@H]3N2C1=O
InChIKey: BCFKWSBDCRMWRK-ORDMVQLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 491.47, ALogP 2.56, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4F)C[C@H]3N2C1=O
InChIKey: HPONQTAHVJCUCR-CRDRRFEFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.57, ALogP 1.94, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(F)cc4)C[C@H]3N2C1=O
InChIKey: NPUNAPHKJPGXNY-ORDMVQLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.57, ALogP 1.94, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4OC)C[C@H]3N2C1=O
InChIKey: NDQMUJBKPCHPFP-WFMNFSIZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.6, ALogP 1.81, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(OC)c4)C[C@H]3N2C1=O
InChIKey: PTCUWTLAVOGZOF-YFVPBJFGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.6, ALogP 1.81, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(OC)cc4)C[C@H]3N2C1=O
InChIKey: HMOAPULCEFNNFJ-YFVPBJFGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.6, ALogP 1.81, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(O)cc4)C[C@H]3N2C1=O
InChIKey: HNEFKNCSOQRMCU-CRDRRFEFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.58, ALogP 1.5, HBA 5, HBD 3, PSA 84.91, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4C)C[C@H]3N2C1=O
InChIKey: VUHJRMSITOPODU-JELQSWKKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.61, ALogP 2.11, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(C)c4)C[C@H]3N2C1=O
InChIKey: AVBZMSWFBFFJGJ-JELQSWKKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.61, ALogP 2.11, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C)cc4)C[C@H]3N2C1=O
InChIKey: AQFHGNZPIGAZGV-JELQSWKKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.61, ALogP 2.11, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)cc4)C[C@H]3N2C1=O
InChIKey: DOFKWVQMIJUKCV-ORDMVQLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.02, ALogP 2.45, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1O
InChIKey: WGCJLZVGECWZAI-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 359.38, ALogP 3.08, HBA 6, HBD 2, PSA 86.25, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: VBWWEYPTKVJYKJ-SOFGYWHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.38, ALogP 3.08, HBA 6, HBD 2, PSA 86.25, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(-c2cn(CCC3CCCC3)nn2)c1
InChIKey: JVKHKNXEQDIDAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor-de-Lys as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.48, ALogP 4.37, HBA 5, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: YMPVECIMQAQHDJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor-de-Lys as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncccc3c2)c1F
InChIKey: XBCZFEMUKWMDTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 6251 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.42, ALogP 4.41, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncncc3c2)c1F
InChIKey: ZTDRLJZGLOEYHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.4, ALogP 3.8, HBA 5, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncncc3c2)c1Cl
InChIKey: ZIGMTUCNRXCASG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.86, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3nccnc3c2)c1Cl
InChIKey: GTROKUYAAGLOHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.86, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(OC)c3c2)c1Cl
InChIKey: WHFIUGREDWCPSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.89, ALogP 4.33, HBA 6, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(NC)c3c2)c1Cl
InChIKey: HVIDHQMXFGTZNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.9, ALogP 4.36, HBA 6, HBD 3, PSA 96.01, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(N(C)C)c3c2)c1Cl
InChIKey: DAIDRPCAEDGHAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.93, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: ROVPPJCAODUFRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 assessed as 10 Hz block using double pulse protocol by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 assessed as 10 Hz block using double pulse protocol by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PNBIDSMJDDJULQ-JCUDBWTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: HNLHOKSDTBAERS-CWIPYCOQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 695.71, ALogP 7.51, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KENRSCUSWCVFPT-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 592.59, ALogP 5.8, HBA 6, HBD 1, PSA 108.91, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2noc(=O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YBMODFWQBWSTTG-FIULFVJVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 608.59, ALogP 5.97, HBA 6, HBD 1, PSA 113.34, QED 0.34
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KVURUXGLNAWILE-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 699.64, ALogP 6.4, HBA 6, HBD 1, PSA 117.69, QED 0.32
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HKMNSIXDWLMKFA-JVUUKAHWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 608.58, ALogP 6.09, HBA 5, HBD 1, PSA 108.82, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OCIDJOZAAORGQC-RRYSNUMESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 582.59, ALogP 6, HBA 5, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LQFZONHTRLPWKM-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 567.58, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MANSWCXFKVIKPE-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 579.59, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CS(N)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OGTCBKWJBDPSAX-PAHOUZJPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 615.64, ALogP 5.34, HBA 5, HBD 1, PSA 114.61, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O
InChIKey: FAPNSKGNSXRVLR-CBJPPDNLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.47, ALogP 3.1, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc([N+](=O)[O-])cc4)C[C@H]3N2C1=O
InChIKey: AQTFKDCKLOSLNK-ORDMVQLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.58, ALogP 1.71, HBA 6, HBD 2, PSA 107.82, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C(F)(F)F)cc4)C[C@H]3N2C1=O
InChIKey: CBUKBSAVVSVBEX-ORDMVQLLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.58, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.66