lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIKey: LTXBFJFJUIJOQE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 321.38, ALogP 2.41, HBA 4, HBD 3, PSA 88.24, QED 0.67
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(C(F)(F)F)c1
InChIKey: JODGOVYRROPXJL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 359.35, ALogP 3.93, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(F)(F)F)cc1
InChIKey: WTVOQTHARGMOJR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 359.35, ALogP 3.93, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc2ccccc12
InChIKey: QSZJTZCAUSDFGT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 341.41, ALogP 4.07, HBA 3, HBD 2, PSA 68.01, QED 0.59
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc2ccccc2c1
InChIKey: CLNVSEUDXHVTTH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 341.41, ALogP 4.07, HBA 3, HBD 2, PSA 68.01, QED 0.59
Compound (SMILES): CC(C)C(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: KRIZBCVOCNFFBN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.44, ALogP 3.48, HBA 5, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: SEKLLWQSHMXNOB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 391.47, ALogP 3.87, HBA 5, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: OFBOGDGBFWUGNW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 411.46, ALogP 4.14, HBA 5, HBD 2, PSA 94.31, QED 0.37
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)Cc2ccccc2)cc1
InChIKey: JSXVWUGTNODSIF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.49, ALogP 4.06, HBA 5, HBD 2, PSA 94.31, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: SMWHWYPFBGCKLZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.52, ALogP 4.75, HBA 5, HBD 2, PSA 94.31, QED 0.33
Compound (SMILES): Cc1cc(C)cc(C(=O)Oc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1
InChIKey: RXRBVJIEDVXXOQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.52, ALogP 4.75, HBA 5, HBD 2, PSA 94.31, QED 0.33
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: PSYMRYLDFJWSKX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 412.45, ALogP 3.53, HBA 6, HBD 2, PSA 107.2, QED 0.37
Compound (SMILES): NCC(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: OGSCJKMJPCFQGQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 364.41, ALogP 1.78, HBA 6, HBD 3, PSA 120.33, QED 0.45
Compound (SMILES): CC(C)C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: ZOVNGBKDKNONTD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.47, ALogP 3.62, HBA 5, HBD 2, PSA 94.31, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: VPUKGDGSVMAWIM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.5, ALogP 4.01, HBA 5, HBD 2, PSA 94.31, QED 0.6
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIKey: RFOYLHJUGAYDMK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.49, ALogP 4.27, HBA 5, HBD 2, PSA 94.31, QED 0.43
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1
InChIKey: RGYBBZMPUAYQFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 439.52, ALogP 4.2, HBA 5, HBD 2, PSA 94.31, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIKey: OURRXQUGYQRVML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1
InChIKey: MEWKSPMJBAVCEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): CCCCC(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: SXDDEBSPMPOXHW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.5, ALogP 4.15, HBA 5, HBD 2, PSA 94.31, QED 0.52
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1
InChIKey: NYDWDAUDAYAZNH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.48, ALogP 3.67, HBA 6, HBD 2, PSA 107.2, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCN(C)Cc2ccccc2)ccc1O
InChIKey: DEAPMBNLKWZAPS-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.45, ALogP 3.05, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CCN(CCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1
InChIKey: HQRSYYQBTLVKRK-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 3.44, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCN(C)Cc2ccccc2OC)ccc1O
InChIKey: URKNZXSLEDFAAD-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 3.06, HBA 5, HBD 2, PSA 71.03, QED 0.49
Compound (SMILES): CCN(CCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1OC
InChIKey: RCNIUIPXQZRGMR-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.5, ALogP 3.45, HBA 5, HBD 2, PSA 71.03, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCN(C)Cc2ccccc2)ccc1O
InChIKey: ZPXDWWWIXNMXOX-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 368.48, ALogP 3.44, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): CCN(CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1
InChIKey: VPKUZDUIBFIDGA-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 382.5, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCN(C)Cc2ccccc2OC)ccc1O
InChIKey: DURZBXFZPRSZQD-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.5, ALogP 3.45, HBA 5, HBD 2, PSA 71.03, QED 0.45
Compound (SMILES): CCN(CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1OC
InChIKey: HJUGHVQLTTXWNW-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.53, ALogP 3.84, HBA 5, HBD 2, PSA 71.03, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCN(C)Cc2ccccc2)ccc1O
InChIKey: IQAAPTJPBHLYBU-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.53, ALogP 4.22, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): CCN(CCCCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1
InChIKey: CUKRMTPCOSSILU-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.56, ALogP 4.61, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCN(C)Cc2ccccc2OC)ccc1O
InChIKey: FEQUCJVUDIQYIZ-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 426.56, ALogP 4.23, HBA 5, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): CCN(CCCCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1OC
InChIKey: NTQFMRZDTVXICG-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.58, ALogP 4.62, HBA 5, HBD 2, PSA 71.03, QED 0.33
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: HVSNNDISDMAIJE-XEAFTEEUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 746.9, ALogP 6.73, HBA 9, HBD 2, PSA 142.09, QED 0.15
Compound (SMILES): CCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1
InChIKey: AYHTVOXIFJPZGR-UGKGYDQZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 446.59, ALogP 3.89, HBA 5, HBD 1, PSA 77.1, QED 0.66
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: JYSLDJIEFCCVBO-AVRDEDQJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.59, ALogP 2.36, HBA 6, HBD 2, PSA 120.19, QED 0.57
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: UBZCOQWLHVFMKK-CVDCTZTESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.61, ALogP 2.75, HBA 6, HBD 2, PSA 120.19, QED 0.52
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: VMGIQKADEYUEBT-RDPSFJRHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NCCCCC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: FXDIEHIZWSAYCP-OFVILXPXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 517.67, ALogP 3.53, HBA 6, HBD 2, PSA 120.19, QED 0.41
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: BSEGFSPXHHVCOJ-BPXKWBHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.61, ALogP 2.75, HBA 6, HBD 2, PSA 120.19, QED 0.55
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: BSEGFSPXHHVCOJ-WVBUVRCRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 489.61, ALogP 2.75, HBA 6, HBD 2, PSA 120.19, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: ZEVYEBCZGIJGQO-JTAQYXEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: ZEVYEBCZGIJGQO-QTEQDKRBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.51
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC(C)(C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: DJTXXQVEZYPYCB-UGKGYDQZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.64, ALogP 3.14, HBA 6, HBD 2, PSA 120.19, QED 0.53
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC(C)(C)CC(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: VRNYQANWIDCMDW-RDPSFJRHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 517.67, ALogP 3.53, HBA 6, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC
InChIKey: WBLIBULBXNVHFE-OYDLWJJNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.67, ALogP 3.38, HBA 6, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC
InChIKey: WBLIBULBXNVHFE-NKKJXINNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.67, ALogP 3.38, HBA 6, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: KKXGCVYAEQHUNP-HWBMXIPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 531.69, ALogP 3.77, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: MQJCJJKOAZAQMY-YMLRZMTOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.69, ALogP 3.77, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIKey: MQJCJJKOAZAQMY-UQRMEHQUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.69, ALogP 3.77, HBA 6, HBD 2, PSA 120.19, QED 0.45
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)C2CCCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: WYZQZRVWQRIRHO-YGPDHOBYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 557.73, ALogP 4.31, HBA 6, HBD 2, PSA 120.19, QED 0.44
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)C2CCCCC2)cc(OC)c1OC
InChIKey: SPRXTYFWDQLLPE-YGPDHOBYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 551.68, ALogP 4.1, HBA 6, HBD 2, PSA 120.19, QED 0.46
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(N)=O)c2ccccc2)C2CCCCC2)cc(OC)c1OC
InChIKey: SPRXTYFWDQLLPE-MSLLRLGPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.68, ALogP 4.1, HBA 6, HBD 2, PSA 120.19, QED 0.46
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: RXKDABGAESUDSF-VBOOUTDYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 565.71, ALogP 3.97, HBA 6, HBD 2, PSA 120.19, QED 0.43
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: RXKDABGAESUDSF-QQNWGBJXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.71, ALogP 3.97, HBA 6, HBD 2, PSA 120.19, QED 0.43
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: XJGJXXMEKVHENE-VBOOUTDYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 571.76, ALogP 4.7, HBA 6, HBD 2, PSA 120.19, QED 0.4
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: TZIZHQADIZWZCG-ZEZDXWPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 579.74, ALogP 4.36, HBA 6, HBD 2, PSA 120.19, QED 0.39
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: NDIUVXYTVLFIKP-ZEZDXWPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 585.79, ALogP 5.09, HBA 6, HBD 2, PSA 120.19, QED 0.35
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: DPDIRVJMYOIZCI-IPJJNNNSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 505.61, ALogP 1.72, HBA 7, HBD 3, PSA 140.42, QED 0.44
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](CO)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: DPDIRVJMYOIZCI-DXIQSLLYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 505.61, ALogP 1.72, HBA 7, HBD 3, PSA 140.42, QED 0.44
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCO)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: XFBVMTUPVXNDFC-JTAQYXEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 519.64, ALogP 2.11, HBA 7, HBD 3, PSA 140.42, QED 0.41
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCO)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: XFBVMTUPVXNDFC-QTEQDKRBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 519.64, ALogP 2.11, HBA 7, HBD 3, PSA 140.42, QED 0.41
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: FZCLFAUZRQPQKO-NMMYMHLASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 546.67, ALogP 1.99, HBA 7, HBD 3, PSA 163.28, QED 0.36
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: WDKLUIJPVYKSGL-HWBMXIPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 555.68, ALogP 2.69, HBA 7, HBD 3, PSA 148.87, QED 0.39
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](Cc2cnc[nH]2)C(N)=O)C2CCCCC2)cc(OC)c1OC
InChIKey: WDKLUIJPVYKSGL-SLSDLSHTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 555.68, ALogP 2.69, HBA 7, HBD 3, PSA 148.87, QED 0.39
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CC2)C2CCCCC2)cc(OC)c1OC
InChIKey: HUXVWJKMVHMJHA-UGKGYDQZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 501.62, ALogP 2.89, HBA 6, HBD 2, PSA 120.19, QED 0.54
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: QYIQMCSOYMPBJQ-REWPJTCUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 515.65, ALogP 3.28, HBA 6, HBD 2, PSA 120.19, QED 0.52
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: CLJLSNLSXOZRQP-URXFXBBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.68, ALogP 3.67, HBA 6, HBD 2, PSA 120.19, QED 0.5
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: MHFSWRAOZHBGAZ-DHLKQENFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 543.71, ALogP 4.06, HBA 6, HBD 2, PSA 120.19, QED 0.48
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCOCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: LACDNTPNXXZUDG-URXFXBBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 545.68, ALogP 2.91, HBA 7, HBD 2, PSA 129.42, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(=O)NCC(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: KPABIKAOVZTECN-NVQXNPDNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 586.73, ALogP 2.79, HBA 7, HBD 3, PSA 149.29, QED 0.36
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: ADLDHPQXYLISLU-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.82, ALogP 3.62, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C
InChIKey: RCLGMAULHHYOJD-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 311.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: RQXFLAKTVTURTA-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ccc4ccccc4c3)CCO2)cc1
InChIKey: ARGJPNQSHHVEBQ-QFIPXVFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 333.43, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ccc4ccccc4n3)CCO2)cc1
InChIKey: JVZDFSQUEOLSKZ-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.42, ALogP 3.51, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): Fc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl
InChIKey: JKFUMOGIBBAXGO-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.81, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl
InChIKey: AGYGTYMOSGAOBE-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.81, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Fc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F
InChIKey: ANMMMOJAOFRKQC-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.35, ALogP 3.24, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl
InChIKey: HFYVRKRSPDIIGS-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.26, ALogP 4.27, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1C(F)(F)F
InChIKey: FHUKVZCMEJSTKP-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.36, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Fc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C(F)(F)F
InChIKey: DOMDFBKAUOEHLO-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.36, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F
InChIKey: XOWMGFHACPEJCJ-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1F
InChIKey: QFLVYYLKDPERKU-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl
InChIKey: ZKKUPDKJYCBZLS-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl
InChIKey: VAARALHTIMJCFU-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: LRXBGOAWRNIRAZ-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.37, ALogP 3.87, HBA 4, HBD 0, PSA 30.93, QED 0.78