lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: MECRQXOKJORTFH-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 333.46, ALogP 3.15, HBA 2, HBD 3, PSA 36.09, QED 0.74
Compound (SMILES): Cc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1C
InChIKey: KPMRONTYOPQSJD-GZTJUZNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 39720 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.51, ALogP 3.76, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccccc2Cl)C(c2ccccc2Cl)N1
InChIKey: KKTZFVSYZRVTQF-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 32390 nM (pChEMBL 4.489999771118164)
Descriptors: MW 402.35, ALogP 4.45, HBA 2, HBD 3, PSA 36.09, QED 0.65
Compound (SMILES): Fc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1F
InChIKey: IWZGOIGTTNRBJI-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 40430 nM (pChEMBL 4.389999866485596)
Descriptors: MW 369.44, ALogP 3.42, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1OC
InChIKey: NUTLVBUFAKSDNT-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.51, ALogP 3.16, HBA 4, HBD 3, PSA 54.55, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C2\CNCC3=C2NC(=S)NC3c2cccc([N+](=O)[O-])c2)c1
InChIKey: YEYOXPXQVOZCGZ-VGOFMYFVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 34310 nM (pChEMBL 4.460000038146973)
Descriptors: MW 423.45, ALogP 2.96, HBA 6, HBD 3, PSA 122.37, QED 0.39
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIKey: ZLOAHHMCQTXYOG-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.25, ALogP 4.67, HBA 2, HBD 3, PSA 36.09, QED 0.53
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIKey: KTONFTMVDHRYIE-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 37470 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.51, ALogP 3.76, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: FALQBQVQYUEXOX-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.35, ALogP 4.45, HBA 2, HBD 3, PSA 36.09, QED 0.65
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1
InChIKey: FSCARBKGILDVTO-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 37220 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.44, ALogP 3.42, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)N1
InChIKey: GULWJWQOENNXQB-VZUCSPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 26250 nM (pChEMBL 4.579999923706055)
Descriptors: MW 471.24, ALogP 5.76, HBA 2, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2cccc3ccccc23)C(c2cccc3ccccc23)N1
InChIKey: UBWIUKXORHMWGW-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 433.58, ALogP 5.45, HBA 2, HBD 3, PSA 36.09, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O
InChIKey: AFOBTMFIYUMYJR-JTQLQIEISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 266.11
Compound (SMILES): CCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1
InChIKey: FMSAUOWZBBGVRM-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.23
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc(N2CCOCC2)cc1=O)B(O)O
InChIKey: NSKXFGNFORKQEO-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 351.21
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc(N2CCCCC2)cc1=O)B(O)O
InChIKey: WEMJNHSRTLVYCX-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.24
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc(Nc2ccccc2)cc1=O)B(O)O
InChIKey: LXDQJQYUHNTYAY-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 357.22
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O
InChIKey: YVMYATWMIRGYBP-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 317.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)n1ccc2ncccc2c1=O)B(O)O
InChIKey: IXCMFUUHZQXNIL-FZMZJTMJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.18
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O
InChIKey: MNXPNFRKTQWACE-LBPRGKRZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.05
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2c(c1=O)CCCN2C)B(O)O
InChIKey: WVXHIILUMHJUCL-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 335.21
Compound (SMILES): Cc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
InChIKey: WSJHXZVJUNDCKJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human N-terminal 600 residues-deleted DNMT1 using hemimethylated (GAC)12 as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by liquid scintillation counting analysis in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)c(F)c1
InChIKey: SIVSCAWIIYPVDH-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  4915.4 nM (pChEMBL 5.308000087738037)
Descriptors: MW 367.42, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(OC)C3)cc2)cc1
InChIKey: QAVVOFASNQWWDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.43, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)NC(C)CO)cc2)cc1
InChIKey: OHUQFKZXWBLNNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.37, ALogP 2.21, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC[C@H](O)C3)cc2)cc1
InChIKey: OCZFAEDWUJAIGZ-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 321.38, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC[C@@H](O)C3)cc2)cc1
InChIKey: OCZFAEDWUJAIGZ-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(CO)C3)cc2)cc1
InChIKey: SSEAIQQCHMZWFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.4, ALogP 2.55, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(C)(O)C3)cc2)cc1
InChIKey: QGRLZMZABNBOQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.43, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC4CCC(=O)C4C3)cc2)cc1
InChIKey: VEOVXXUAHUBEEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.43, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC4CCC(O)C4C3)cc2)cc1
InChIKey: FNXRFPBLAJDGKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.44, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 15 mins prior to NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2F)cc1
InChIKey: XDUIPAMLKFFAGF-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CS(=O)(=O)O.Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1.O
InChIKey: BQZIKLBGPKQXRS-GXKRWWSZSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.12, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 4.39, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: DFVBLFJUHBOAGA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 5.1, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: WDQRLTKGVOVSCZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.87, ALogP 4.87, HBA 3, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1cccc3ccccc13)CC2
InChIKey: OMXKUEXZCQUFSZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.45, ALogP 4.15, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIKey: VUKXPPCLOKSGNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.47, HBA 3, HBD 2, PSA 78.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)CCc1cccc3ccccc13)CC2
InChIKey: HBXJDSAOTZJQAG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from recombinant human prostanoid DP1 receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.54, HBA 3, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIKey: PJEVQOJEJXZQAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.53, ALogP 5.15, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5cccc(Cl)c5n4CC(=O)O)C3)cc2)cc1
InChIKey: UFMGJYNRGIGTIF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.97, ALogP 5.81, HBA 3, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3cccc(Cl)c31)CN(C(=O)c1ccccc1)CC2
InChIKey: SJSNYYXMOAPKKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: NQQNHUALWFENLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at 6His-tagged human RORC LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of N-terminal biotinylated SRC1-4 derived QKPTSGPQTPQAQQKSLLQQLLTE coactivator peptide by luminescence based AlphaScreen analysis
Measurement: IC50 = 20890 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.44, ALogP 3.47, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c3ccccc32)c1
InChIKey: XGMAFLGVQDFESM-HZHRSRAPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Activation of recombinant AMPK alpha1 (1 to 394) (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.45, ALogP 5.64, HBA 5, HBD 1, PSA 113.89, QED 0.22
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCC(=O)NO)CC2
InChIKey: BABGDAWTRPMGMJ-SFHVURJKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.55, ALogP 2.92, HBA 8, HBD 3, PSA 132.42, QED 0.26
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCC(=O)NO)CC2
InChIKey: CDDOIYGOWWHPGF-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 514.58, ALogP 3.31, HBA 8, HBD 3, PSA 132.42, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC(=O)NO)CC2
InChIKey: GGNCLCVNKMIJNC-INIZCTEOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 472.49, ALogP 2.14, HBA 8, HBD 3, PSA 132.42, QED 0.39
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCC(=O)NO)CC2
InChIKey: SCJHIANVXFDJFN-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.52, ALogP 2.53, HBA 8, HBD 3, PSA 132.42, QED 0.36
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)o1
InChIKey: OYABZIPDNINJFK-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 571.07, ALogP 5.8, HBA 8, HBD 2, PSA 106.35, QED 0.21
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1
InChIKey: YRXYQXDOPAYQGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 569.06, ALogP 5.03, HBA 8, HBD 2, PSA 106.35, QED 0.2
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIKey: TWMZKGXRZWPZRK-OXDGOREKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.1, ALogP 6.86, HBA 7, HBD 2, PSA 103.17, QED 0.19
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)o1
InChIKey: VCWFAEZKDDTJAN-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 578.09, ALogP 5.53, HBA 9, HBD 2, PSA 130.14, QED 0.21
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIKey: LGRVXYADPSWNIY-RGNKTVKFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 572.08, ALogP 7.13, HBA 6, HBD 2, PSA 79.38, QED 0.19
Compound (SMILES): c1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: QKVRQZFQCGZLDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 225.1
Compound (SMILES): C[N+]1(C)CCO[B-]1(c1ccccc1)c1ccccc1
InChIKey: LLZJYJPTHFNOMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 253.15
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OC[C@@H]3CCC[NH+]32)cc1
InChIKey: MAWPESWLYSVGML-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 265.17
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OC[C@H]3CCC[NH+]32)cc1
InChIKey: MAWPESWLYSVGML-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 265.17
Compound (SMILES): c1ccc([B-]2(c3ccccc3)[NH2+]CCCO2)cc1
InChIKey: WNWXZESRWSPEHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 239.13
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OCC[N+]23CCNCC3)cc1
InChIKey: RXGJVWLWZUMSDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.21
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OCc3cccc[n+]32)cc1
InChIKey: UWSCJSOSXINLMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 273.14
Compound (SMILES): O=C1C[NH2+][B-](c2ccccc2)(c2ccccc2)O1
InChIKey: DNSLODXLJMGOJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 239.08
Compound (SMILES): O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+][C@H]1CO
InChIKey: LNPGTFHLFOEDKF-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 269.11
Compound (SMILES): Cc1ccc(B(O)c2ccc(C)cc2)cc1
InChIKey: ZJHMSSYDWCPSFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 210.09
Compound (SMILES): Cc1ccc([B-]2(c3ccc(C)cc3)[NH2+]CCO2)cc1
InChIKey: APGXLCFFSIYZGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 253.15
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: GMSNGAAHZCRDTP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): Cc1cccc2c3c(n(CC(=O)O)c12)CCN(C(=O)c1ccccc1)C3
InChIKey: LWSSNAISVQXGSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): Cc1ccc2c3c(n(CC(=O)O)c2c1)CCN(C(=O)c1ccccc1)C3
InChIKey: PCTZFTRZOSZCEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: LDSARCQHFZFTIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: OVUVHMKJQLPYDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.37, ALogP 3.06, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(F)c31)CN(C(=O)c1ccccc1)CC2
InChIKey: BTLHJJZUGWLEBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 3.2, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: JCYDUAGFTWKEMN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 364.4, ALogP 2.93, HBA 4, HBD 1, PSA 71.77, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: GILPFRBHUUZGDZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.46, ALogP 4.05, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIKey: MWALGAXFBJFLOX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.42, ALogP 3.19, HBA 3, HBD 1, PSA 62.54, QED 0.93
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 3.13, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: LINXGADXFCBIBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: JMYRYCOGQOEXOC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.81, ALogP 3.72, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: PVCHZSUUQQWRNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.25, ALogP 4.37, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: NVIBILUEGHHNNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.44, ALogP 4.08, HBA 3, HBD 1, PSA 62.54, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: ULKXLZPONKIBOQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.88, ALogP 4.73, HBA 3, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: IHAXLPDVOWLUOS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: BPBOVHROVFJFAH-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): OC1C=CC(Cc2ccccc2)=CN1O
InChIKey: DPMFXHXIAGAGNR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 203.24, ALogP 1.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: AVLZAVSZOAQKRC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1
InChIKey: ABLXOGHWKHJQAM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): O=c1cccc(Cc2ccccc2)n1O
InChIKey: VSEFGEXKMSLHPO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 201.22, ALogP 1.68, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CC(C)c1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: ZGKKGFUQIAVMLN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.31, ALogP 2.8, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): Cc1cc(-c2ccccc2)n(O)c(=O)c1
InChIKey: FKBGNOWCADYGTR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 201.22, ALogP 2.06, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LTFSJEXVJFCDEL-SLHAJLBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-HIFRSBDPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@H](CC(C)C)[C@@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-UKRRQHHQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): OB(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: JAIJCTZQENPKBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 318.02
Compound (SMILES): FC(F)(F)c1ccc([B-]2(c3ccc(C(F)(F)F)cc3)[NH2+]CCO2)cc1
InChIKey: JZOXOJHUGOJDFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 361.09
Compound (SMILES): OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: KNMXUZFSCITFDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 218.01
Compound (SMILES): Fc1ccc([B-]2(c3ccc(F)cc3)[NH2+]CCO2)cc1
InChIKey: HIAUSIXEXUGJQR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 261.08
Compound (SMILES): COc1ccc([B-]2(c3ccc(OC)cc3)[NH2+]CCO2)cc1
InChIKey: OYBFTKIZWFNLOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.15
Compound (SMILES): Fc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: NASNXTXDDDFDIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 243.09
Compound (SMILES): Cc1ccccc1[B-]1(c2ccccc2)[NH2+]CCO1
InChIKey: HJRVYUICOSHAEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 239.13
Compound (SMILES): Cc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: XWDYILWIXQYLOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 239.13
Compound (SMILES): CCCCc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: JBNOMMNBVKFBFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 281.21
Compound (SMILES): c1ccc(-c2ccc([B-]3(c4ccccc4)[NH2+]CCO3)cc2)cc1
InChIKey: LKYXOFXGDRTLIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 301.2
Compound (SMILES): Cc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)s1
InChIKey: GHYBLWLPZXHEBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 245.16