lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: MWHVENCCJCTGNP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.64, ALogP 3.08, HBA 6, HBD 5, PSA 105.06, QED 0.26
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(Oc4ccccc4)cc3)cc2)ccc1O
InChIKey: XIJFQMBTGVIYNA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.57, ALogP 5.29, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc4ccccc4c3)cc2)ccc1O
InChIKey: HCPGXIFXBIUTHG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.53, ALogP 4.65, HBA 5, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: DYDZPCGUFFYCPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.5, ALogP 3.5, HBA 6, HBD 5, PSA 93.98, QED 0.33
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3cccc4ccccc34)cc2)ccc1O
InChIKey: CLTBGAMZCOOWSZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.53, ALogP 4.65, HBA 5, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O
InChIKey: KDMOZVPKQLUQFY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.54, ALogP 3.98, HBA 5, HBD 5, PSA 84.75, QED 0.34
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)ccc1O
InChIKey: HTYBVDQHQFOBFT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.57, ALogP 5.16, HBA 5, HBD 5, PSA 84.75, QED 0.21
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O
InChIKey: PKTWFFHSTPILMD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.57, ALogP 5.16, HBA 5, HBD 5, PSA 84.75, QED 0.21
Compound (SMILES): COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIKey: CJOMMFVMZGNTNI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 484.6, ALogP 5.17, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): COc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1
InChIKey: GYFAUZMSCNTVFO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 3.5, HBA 6, HBD 5, PSA 93.98, QED 0.33
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: FYXBZOFYWHUPHB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 422.53, ALogP 3.89, HBA 6, HBD 5, PSA 93.98, QED 0.3
Compound (SMILES): CSc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: SAMMCBWSNUJQFF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 424.57, ALogP 4.22, HBA 6, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: RPBPDPNLDMMFDY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.55, ALogP 4.28, HBA 6, HBD 5, PSA 93.98, QED 0.29
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(O)cc3)cc2)ccc1O
InChIKey: XIVOSKGJDVTUBV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.47, ALogP 3.2, HBA 6, HBD 6, PSA 104.98, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(F)cc3)cc2)ccc1O
InChIKey: QLAYVXFMJWOFJT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 396.46, ALogP 3.63, HBA 5, HBD 5, PSA 84.75, QED 0.36
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: IHDUMNORHVLGLK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.51, ALogP 3.28, HBA 7, HBD 5, PSA 111.05, QED 0.24
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIKey: CJOMMFVMZGNTNI-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.6, ALogP 5.17, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIKey: PZCSJBQJENRLHD-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 497.6, ALogP 5.25, HBA 6, HBD 5, PSA 102.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: LGFPFBZHAODPHC-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 521.62, ALogP 5.52, HBA 6, HBD 5, PSA 106.61, QED 0.16
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: HVGLTRLVWUDEJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.18, ALogP -0.4, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JLXXIHBBQZRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.62, ALogP 0.26, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O
InChIKey: QKVWIEXPHPPFNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.08, ALogP 0.37, HBA 4, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=C(NC(P(=O)(O)O)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: DZEUVTPRJSYTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.02, ALogP 0.82, HBA 3, HBD 5, PSA 144.16, QED 0.49
Compound (SMILES): O=P(O)(O)C(P(=O)(O)O)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UVNARDNPHQIFFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.06, ALogP 0.86, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZHULBIHONRXGPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.21, ALogP -0.09, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: JPGBTOAGOAJLCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.21, ALogP -0.39, HBA 5, HBD 5, PSA 170.46, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: YWLUKEMIKYQFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: NYHZYLUEWGHESJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: SZOCMHFDKYEXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.28, ALogP 1.27, HBA 4, HBD 5, PSA 161.23, QED 0.45
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O
InChIKey: PGZULCLASVMFOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.31, ALogP 1.33, HBA 5, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: GGXPSOYEDIWMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.72, ALogP 1.92, HBA 4, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: QVQWZOSZWYYZDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.3, ALogP 1.28, HBA 5, HBD 5, PSA 170.46, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: OYDJNQORFHAAEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.27, ALogP 1.18, HBA 6, HBD 5, PSA 204.37, QED 0.23
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: FXODSBFAYRIMIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 4.04, HBA 4, HBD 1, PSA 39.6, QED 0.65
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: YTAMOLXXEXNVLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 424.55, ALogP 4.18, HBA 5, HBD 1, PSA 63.39, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1
InChIKey: AMRMOSRTGRJRGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.54, ALogP 4.29, HBA 4, HBD 1, PSA 39.6, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CC1CCN(Cc2ccccc2)CC1
InChIKey: CMDSWMANYVESRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.39, QED 0.52
Compound (SMILES): C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: AAHFVXABQPDRND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: MNJCTXPKVQZKIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 39.6, QED 0.48
Compound (SMILES): C#CCN(C)Cc1ccc(O)c2ncccc12
InChIKey: FQFLPZZATVCNLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cc1onc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1C
InChIKey: ZZSJCLWKYHHLOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.43, ALogP 3.14, HBA 6, HBD 1, PSA 80.37, QED 0.71
Compound (SMILES): Cc1onc(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](Nc2cc(=O)n(C)c4cc(F)c(F)cc24)C3)c1C
InChIKey: GDDXUDHMUFTXTL-QDMKHBRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.47, ALogP 3.67, HBA 6, HBD 1, PSA 80.37, QED 0.67
Compound (SMILES): Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](Nc2n[nH]c4ccc(F)cc24)C3)c1Cl
InChIKey: BXFGFTSQWPRTPB-CLLJXQQHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 402.86, ALogP 3.34, HBA 5, HBD 2, PSA 78.84, QED 0.7
Compound (SMILES): Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl
InChIKey: IMALFRARGBYHGG-BTTYYORXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 426.91, ALogP 2.57, HBA 7, HBD 1, PSA 85.05, QED 0.7
Compound (SMILES): Cc1onc(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](Nc2cc(=O)n(C)c4nccnc24)C3)c1C
InChIKey: LACCMWQRAUAHAD-QDMKHBRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 408.46, ALogP 2.18, HBA 8, HBD 1, PSA 106.15, QED 0.71
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCCC2)c2ccccc2n1
InChIKey: FAQNHPRUYWURCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.41, ALogP 3.28, HBA 5, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): COc1cc(C(=O)NCCCN2CCCCC2)c2ccccc2n1
InChIKey: JPKAYYXASNHPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 2.85, HBA 4, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): COc1cc2c3c(cccc3n1)CN(CCCN1CCCCC1)C2=O
InChIKey: LVUVZVOZLPYXEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.44, ALogP 3.08, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1cc2c3c(cccc3n1)C(=O)N(CCCN1CCCCC1)C2=O
InChIKey: WYQZLFRGSYUBBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.42, ALogP 2.72, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): O=C1c2cc(Cl)nc3cccc(c23)CN1CCCN1CCCCC1
InChIKey: YQXDJIVGMVFVOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 343.86, ALogP 3.72, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C1c2cccc3nc(Cl)cc(c23)C(=O)N1CCCN1CCCCC1
InChIKey: XOULKJXGLCWCEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.84, ALogP 3.36, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): O=C1c2cc(N3CCCC3)nc3cccc(c23)CN1CCCN1CCCCC1
InChIKey: XSSDCZTZTURTSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): O=C1c2cccc3nc(N4CCCC4)cc(c23)C(=O)N1CCCN1CCCCC1
InChIKey: KAGNIQWRZQHQPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP 3.31, HBA 5, HBD 0, PSA 56.75, QED 0.73
Compound (SMILES): O=C1c2cccc3nc(N4CCCCC4)cc(c23)C(=O)N1CCCN1CCCCC1
InChIKey: LPGSOWDVNVOQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.53, ALogP 3.7, HBA 5, HBD 0, PSA 56.75, QED 0.71
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1.Cl
InChIKey: QLZLBYYNMGQIAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from Dunkin-Hartley guinea pig brain striatum 5HT4R after 30 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c([O-])c2ccsc21.[K+]
InChIKey: JWRDEPYIIBDWDI-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4R (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.51, ALogP 2.96, HBA 6, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnco2)c(Cl)cc1Cl
InChIKey: MPADZPFPQSQMDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.12, ALogP 1.69, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): Cc1nnc(-c2cc(S(N)(=O)=O)c(Cl)cc2Cl)o1
InChIKey: BMNZWAGOSFRNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.15, ALogP 2, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)[nH]2)c(Cl)cc1Cl
InChIKey: MGDFMWCHBUBBBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.23, ALogP 3.09, HBA 4, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)[nH]2)c(Cl)cc1Cl
InChIKey: AYFNVXHJZPBGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.68, ALogP 3.75, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)o2)c(Cl)cc1Cl
InChIKey: WJEGQSIHYIMWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.23, ALogP 3.43, HBA 6, HBD 2, PSA 111.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: UDQBZJPMUAROSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.68, ALogP 4.09, HBA 6, HBD 2, PSA 111.11, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)o2)c(Cl)cc1Cl
InChIKey: IBQJNNPDEPQPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: NFESGNOLEXZHKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.66, ALogP 4.01, HBA 5, HBD 1, PSA 99.08, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(-c3cc(S(N)(=O)=O)c(Cl)cc3Cl)o2)cc1
InChIKey: RHSREGDEJCLWFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.24, ALogP 3.67, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)s2)c(Cl)cc1Cl
InChIKey: OIEGGOMMJONDCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.29, ALogP 3.83, HBA 5, HBD 1, PSA 85.94, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: FCDBJPWCYHNWFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: USAVLGKQKOQPNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.67, ALogP 3.94, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: JYFQGBDESBWRFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.3, ALogP 1.93, HBA 5, HBD 4, PSA 161.45, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: ACXGLSVXHSHQKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 374.25, ALogP 2.96, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NOCc2ccccc2)c(Cl)cc1Cl
InChIKey: GRUFKSMDCIXQKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.25, ALogP 2.89, HBA 4, HBD 3, PSA 110.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: KDTDEGGSJQMILQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nn2ccc3ccccc32)c(Cl)cc1Cl
InChIKey: PGWLRTGRYZCONI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.26, ALogP 3.37, HBA 4, HBD 3, PSA 106.22, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl
InChIKey: VYRYQYXOELMZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.31, ALogP 1.48, HBA 5, HBD 3, PSA 113.76, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)cc1Cl
InChIKey: NEOUNNBYXWJPAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7355 nM (pChEMBL 5.130000114440918)
Descriptors: MW 487.37, ALogP 2.72, HBA 6, HBD 2, PSA 114.2, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: OBFPEYWEUSRBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.32, ALogP 2.27, HBA 4, HBD 4, PSA 113.32, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: RGMGKPUNJVYVII-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.76, ALogP 2.93, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: DOZNSHKNXZSNGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 481.34, ALogP 1.28, HBA 6, HBD 4, PSA 164.53, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccco2)c(Cl)cc1Cl
InChIKey: PYZZJTFGTTYUOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.19, ALogP 1.31, HBA 5, HBD 3, PSA 131.5, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: VDESYSBEVLTBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.23, ALogP 1.72, HBA 4, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: LWAMOQPQBBBGPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3025 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.68, ALogP 2.37, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: WQUJCRUOTMPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.26, ALogP 2.02, HBA 4, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: TUGLCXDNPZXHHN-ZMRSBPIZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.66, ALogP 5.08, HBA 6, HBD 1, PSA 76.49, QED 0.37
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KELRBTWVTDHIHS-KGTFJIFRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 500.7, ALogP 5.18, HBA 6, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: GFQOLQIWVXUSEO-HMQJICCGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 501.69, ALogP 4.57, HBA 7, HBD 2, PSA 96.72, QED 0.33
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: OWLSZODKAZOOLP-PLQLVBBOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 486.68, ALogP 4.66, HBA 7, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)no[n+]1[O-]
InChIKey: IWNNJNPYZHDHJJ-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain expressed in Escherichia coli M15/DH5alpha using Z-Phe-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.22, ALogP 0.29, HBA 7, HBD 1, PSA 137.57, QED 0.37
Compound (SMILES): O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc([N+](=O)[O-])cc1
InChIKey: VAEHXIZKJMJPDI-LICLKQGHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain expressed in Escherichia coli M15/DH5alpha using Z-Phe-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.29, ALogP 1.65, HBA 7, HBD 1, PSA 137.57, QED 0.32
Compound (SMILES): CC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: VKHMXTVEQIZBFB-QGBARRRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human cloned mu opioid receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 457.59, ALogP 3.73, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC(C)(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: ZDWOWDGPQWPTJO-VQWWACLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human cloned delta opioid receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 499.67, ALogP 4.75, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCF)C=C[C@@]3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
InChIKey: ROMGPBJZBHIHQL-AVDVSKEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human cloned kappa opioid receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 505.63, ALogP 4.34, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccn[nH]1
InChIKey: GMNXEEJYFFLMRH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 299.38, ALogP 5.05, HBA 1, HBD 2, PSA 44.47, QED 0.55
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnn1-c1ccccc1
InChIKey: WYLKUWDDNHLOTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.48, ALogP 6.51, HBA 2, HBD 1, PSA 33.61, QED 0.38
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccon1
InChIKey: BENCEUOHQDHYFG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 300.36, ALogP 5.31, HBA 2, HBD 1, PSA 41.82, QED 0.56
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2c(C#N)cnn12
InChIKey: MXIJUGWISQCVAH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.44, ALogP 5.24, HBA 4, HBD 1, PSA 69.77, QED 0.47
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2ncnn12
InChIKey: INEKPXOCFZWGNJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 4.76, HBA 4, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2nnnn12
InChIKey: VDMMJXOUQVUPIY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.4, ALogP 4.16, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(I)c1n2CC(O)CNC1=O
InChIKey: GOVJWWVSFRQHCM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.16, ALogP 1.36, HBA 4, HBD 2, PSA 63.49, QED 0.74
Compound (SMILES): COc1ccc2c(I)c3n(c2c1)CC(O)CNC3=O
InChIKey: YINGJLOKKADRGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.16, ALogP 1.36, HBA 4, HBD 2, PSA 63.49, QED 0.74
Compound (SMILES): O=C1NCC(O)Cn2c1c(I)c1ccc(OCc3ccccc3)cc12
InChIKey: PUPIJSHNLLPDIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.26, ALogP 2.93, HBA 4, HBD 2, PSA 63.49, QED 0.61
Compound (SMILES): O=C1NCC(O)Cn2c1c(Br)c1ccccc12
InChIKey: SIWQPZDADXXCGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.14, ALogP 1.51, HBA 3, HBD 2, PSA 54.26, QED 0.77
Compound (SMILES): COc1ccc2c(Br)c3n(c2c1)CC(O)CNC3=O
InChIKey: BOVRWIMDXLBREC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.16, ALogP 1.52, HBA 4, HBD 2, PSA 63.49, QED 0.84
Compound (SMILES): O=C1NCC(O)Cn2c1c(I)c1ccc(O)cc12
InChIKey: CMVVZTDBEHPABJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.13, ALogP 1.06, HBA 4, HBD 3, PSA 74.49, QED 0.62
Compound (SMILES): Cc1c2n(c3ccccc13)CC(O)CNC2=O
InChIKey: HRMCXHPDXQRFEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 1.05, HBA 3, HBD 2, PSA 54.26, QED 0.71
Compound (SMILES): N#Cc1c2n(c3ccccc13)CC(O)CNC2=O
InChIKey: NLLURAHNGSXJGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 0.62, HBA 4, HBD 2, PSA 78.05, QED 0.71
Compound (SMILES): O=C1NCC(O)Cn2c1c(-c1ccccc1)c1ccccc12
InChIKey: JIRSCHXUSBPSCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.41, HBA 3, HBD 2, PSA 54.26, QED 0.72
Compound (SMILES): CCCC#Cc1c2n(c3ccccc13)CC(O)CNC2=O
InChIKey: SAESSZXHSCMJBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 1.9, HBA 3, HBD 2, PSA 54.26, QED 0.78
Compound (SMILES): COC(=O)/C=C/c1c2n(c3ccccc13)CC(O)CNC2=O
InChIKey: BYBITMRRTXRVPG-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.31, ALogP 0.93, HBA 5, HBD 2, PSA 80.56, QED 0.64
Compound (SMILES): CCCCCc1c2n(c3ccccc13)CC(O)CNC2=O
InChIKey: OOLCSOJXMRCOAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 2.48, HBA 3, HBD 2, PSA 54.26, QED 0.85
Compound (SMILES): O=C1NCC(O)Cc2c1[nH]c1ccccc21
InChIKey: OBPWMSCSASUBQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 0.81, HBA 2, HBD 3, PSA 65.12, QED 0.61