lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: WRPLGMBDXVBPEG-FLUOCFNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 123.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 981.17, ALogP -2.55, HBA 12, HBD 14, PSA 416.05, QED 0.02
Compound (SMILES): CCC(C)N1CCCc2c(nc3ccccc3c2-c2ccccc2)C1=O
InChIKey: LIKRETBXJYZCFC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.46, ALogP 5.09, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 3xFlag-His6-tagged SARS-CoV-2 papain-like protease nsp3 (1564 to 1878 residues) expressed in baculovirus infected Sf9 insect cells using Pro3 as substrate by fluorescence based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CCC(C)N1CCCc2c(nc(-c3ccccc3)c3ccccc23)C1=O
InChIKey: ZPGQGOBFLQNSNU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 344.46, ALogP 5.09, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: NASCCIIJTKUYKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.44, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1F
InChIKey: PBDVYJLASLOWGK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.87, ALogP 5.93, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1c(C)nc2ccccc2c1-c1ccccc1
InChIKey: BJHZSRIDVOOKKQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.69, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1ccccc1
InChIKey: CFRYZNPYPAFSRK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 485.63, ALogP 6.85, HBA 3, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)C
InChIKey: HAYKFVZFEXHGSQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.56, ALogP 5.63, HBA 3, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): CCCCC1c2c(nc3ccccc3c2-c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XHACLXKNCUGNGZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.53, ALogP 6.79, HBA 2, HBD 0, PSA 33.2, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1
InChIKey: IDNZRSXQOGDYGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 binding affinity against cisapride
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.88, ALogP 3.07, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): CCC(C)NC(=O)c1nc(-c2ccccc2)c2ccccc2c1C
InChIKey: AKJZELBCYQKPGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.42, ALogP 4.74, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCN(Cc1ccccc1)Cc1cc(-c2ccccc2)c2ccccc2n1
InChIKey: JQBZJKOBGCSJBZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.48, ALogP 5.92, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1
InChIKey: YOYJHNWZFDWQHG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.88, ALogP 5.79, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): CCOC(=O)c1c(N(CC)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: LSEIUEBWUJORCH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.52, ALogP 6.11, HBA 4, HBD 0, PSA 42.43, QED 0.35
Compound (SMILES): CCOC(=O)c1c(CN(CC)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: RWRAQVCNBORRPW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.54, ALogP 6.1, HBA 4, HBD 0, PSA 42.43, QED 0.32
Compound (SMILES): CCCNC(=O)c1c(CN(CC)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: HLRCLDAIHXKQGX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.59, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CCOC(=O)c1c(CN2CCc3ccccc3C2)nc2ccccc2c1-c1ccccc1
InChIKey: YWZCLCMUQBDVGZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.53, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.39
Compound (SMILES): CCOC(=O)c1c(Cl)nc2ccccc2c1-c1ccccc1
InChIKey: AULCYDUVQWZVIJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.77, ALogP 4.73, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IWFUKLIMSBWEIS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 520.08, ALogP 7.85, HBA 3, HBD 0, PSA 36.44, QED 0.21
Compound (SMILES): O=C1c2nc(-c3ccccc3)c3ccccc3c2C=CCN1Cc1ccccc1
InChIKey: FJHVWULIKMATJO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.46, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): CCC(C)N1CC=Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O
InChIKey: MAHKREFCVQVJQL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.44, ALogP 5.17, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: PMFRGRJAWCHTET-XQBCOKNFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV -1 protease
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.71, ALogP 3.09, HBA 5, HBD 6, PSA 149.34, QED 0.15
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1OC(C(=O)[O-])CC2.[Na+]
InChIKey: WMAKAGXIPNEBAS-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition against LTB4 receptor in human neutrophil
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.54, ALogP 4.74, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3nc4c(c(N)c3cc12)CCC4
InChIKey: NIUMLIYCJRUSJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 315.38, ALogP 3.35, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OC(CC)C(=O)O
InChIKey: DKTWJFBNXZNLCC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition against LTB4 receptor in human neutrophil
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.55, ALogP 5.2, HBA 6, HBD 2, PSA 102.29, QED 0.3
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3c(c(N)c12)CCC3
InChIKey: KTQACQFKAILMTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 264.33, ALogP 2.8, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCC3
InChIKey: WWBPCPFCRPQVPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 264.33, ALogP 2.8, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: SPLVKFAWAJHAKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 309.8, ALogP 1.9, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: YBGCMTJQLKVFHV-FBPJRDHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 570.69, ALogP 2.49, HBA 6, HBD 6, PSA 162.23, QED 0.14
Compound (SMILES): CCCc1cc(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)cc2c1OC(C(=O)O)CC2
InChIKey: DUJZETRWEYFSCU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition against LTB4 receptor in human neutrophil
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCC(=O)O
InChIKey: CIWVPNKIARJXNJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition against LTB4 receptor in human neutrophil
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.5, ALogP 4.42, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)c1ccccc1
InChIKey: OEONXGPFOYMYQK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.63, ALogP 7.2, HBA 3, HBD 0, PSA 36.44, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1c(CN(CC)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: GEUNOQYKVFJYGC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.67, ALogP 7.19, HBA 3, HBD 0, PSA 36.44, QED 0.23
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3nc4c(c(N)c3cc12)CCCC4
InChIKey: QIHOMOXYGPCBDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.41, ALogP 3.74, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): COc1ccc2c3c1C[C@H]1C[C@@H](O)C=CC31CCN(C)C2
InChIKey: JAIGPHGCKXAEOM-RMAOKOMNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 285.39, ALogP 2.26, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2c(N)c3c(nc12)CCCC3
InChIKey: WATYCVOWPJFQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 278.36, ALogP 3.19, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Nc1c2c(nc3nn(-c4ccccc4)cc13)CCCC2
InChIKey: RNSAESUFHDRKBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.33, ALogP 2.88, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3c(c(N)c12)CCCC3
InChIKey: VFQRONZTYBAWBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against rat brain total Acetylcholinesterase (AChE) was determined using Ellman's method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.36, ALogP 3.19, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Cc1cccc(C(NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)CC(NC(=O)c2ccc3ccccc3n2)C(=O)O)c2cc3ccccc3[nH]2)c1
InChIKey: XAFJDWKTWYKYHX-JKYLBKLSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV -1 protease
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 711.82, ALogP 5.37, HBA 6, HBD 6, PSA 173.51, QED 0.08
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: XIGPLWIWPRXMTR-XQVMISGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 530.67, ALogP 2.61, HBA 5, HBD 5, PSA 133.55, QED 0.23
Compound (SMILES): O=C(CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)O)NC(c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: QGVRHUVGSKYQFD-WBVSTNBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV -1 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 697.79, ALogP 5.06, HBA 6, HBD 6, PSA 173.51, QED 0.09
Compound (SMILES): CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(CC)CC
InChIKey: OAZCJLGQSAKQHS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.61, ALogP 6.41, HBA 3, HBD 0, PSA 36.44, QED 0.3
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
InChIKey: UBQYURCVBFRUQT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-GFCCVEGCSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Efficacy against TRAF-alpha-1 reporter cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: HXCDEZDRGXIHKK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCC2CCCCN2C1
InChIKey: VTFNJDHZVZDGIG-PZORYLMUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested against Dopamine receptor D2 by displacement of [125I]iodosulpiride radioligand from rat D2 clones
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.88, ALogP 2.93, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OC(C)C(=O)O
InChIKey: OKFACFPGTJRCNQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition against LTB4 receptor in human neutrophil
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.52, ALogP 4.81, HBA 6, HBD 2, PSA 102.29, QED 0.34
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of human full-length NaV1.5 expressed in HEK293 cells co-transfected with pCD8-IRES-hbeta1 assessed as 10 Hz of use-dependent-induced channel current at -120 mV holding potential after 36 to 72 hrs by patch clamp assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCOc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: RDJVLRSIEZYPNB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.55, ALogP 5.26, HBA 6, HBD 1, PSA 86.47, QED 0.37
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
InChIKey: GLVRJEJEXGVOMJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14254 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.32, ALogP 2.74, HBA 4, HBD 1, PSA 55.04, QED 0.53
Compound (SMILES): O=C(CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)O)NC(c1cccc(C(F)(F)F)c1)c1cc2ccccc2[nH]1
InChIKey: OENMYYFUHBEBHD-WBVSTNBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV -1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 765.79, ALogP 6.08, HBA 6, HBD 6, PSA 173.51, QED 0.07
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(OC)c1
InChIKey: RHILQJOZXGCAIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.96, ALogP 5.53, HBA 6, HBD 1, PSA 86.47, QED 0.36
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: JCYAYKQSZYSTGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.5, ALogP 4.02, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIKey: XGJGGEIDHKFIRB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.38, ALogP 6.17, HBA 5, HBD 1, PSA 77.24, QED 0.34
Compound (SMILES): C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: BLNGJVAUJVYIMH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 490, ALogP 6.25, HBA 5, HBD 1, PSA 77.24, QED 0.28
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1OC
InChIKey: MBVFXDSKQKPYPC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 487.6, ALogP 5.82, HBA 6, HBD 1, PSA 86.47, QED 0.3
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)c(Cl)c1
InChIKey: APSWMQVSEDQAFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.97, ALogP 5.83, HBA 5, HBD 1, PSA 77.24, QED 0.37
Compound (SMILES): C[C@@H]1CN(CCCCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: WWHQUUWBFSSVDA-OKILXGFUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.5, ALogP 2.6, HBA 5, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: JJZCOPQZNMJSKH-TXEJJXNPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.45, ALogP 1.82, HBA 5, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: WCGXJPFHTHQNJL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1C
InChIKey: SZDCHUGPQOSQTF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.6, ALogP 6.12, HBA 5, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1Cl
InChIKey: FPHIRTQRLMIFKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.02, ALogP 6.47, HBA 5, HBD 1, PSA 77.24, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1
InChIKey: JVCNVAREAJSFCC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.94, ALogP 5.52, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: WAZHPOHPQXBJKI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.54, ALogP 5.3, HBA 5, HBD 1, PSA 81.42, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: NUAABSUTOZGFHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: SWLVEYCAYXPYDG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.55, ALogP 5.43, HBA 5, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
InChIKey: LPMBTLLQQJBUOO-KTKRTIGZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 369.59, ALogP 4.84, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: ARHOSMNWKKLMPB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.52, ALogP 5.17, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: SLJYWTLSAGYJBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.49, ALogP 4.7, HBA 5, HBD 1, PSA 76.72, QED 0.47
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: IVPBWXCQFBOUNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: VOKSWYLNZZRQPF-GDIGMMSISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ZBVBPDNSLDPENM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.58, ALogP 4.88, HBA 4, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): N#Cc1c(C(=O)NN2CC3CCCC3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: DCIHVCPPDWJZLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.82, ALogP 5.75, HBA 5, HBD 1, PSA 73.95, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC
InChIKey: YLFLZSQBPHMIBS-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 345.57, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): C=CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: AWKMZCWRZDFTOY-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 9.91 nM (pChEMBL 8)
Descriptors: MW 343.56, ALogP 6.43, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: KIBTUVSBDSDCNM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.52, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)(C)C)c1
InChIKey: QEKKAMCEOXZNBE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.6, ALogP 6.16, HBA 5, HBD 1, PSA 77.24, QED 0.35
Compound (SMILES): O=C(NN1CC2CCCC2C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br
InChIKey: OEZQLBDVSIUEMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.7, ALogP 6.64, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)C)c1
InChIKey: YXCTZWLWOZHFGW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.57, ALogP 5.99, HBA 5, HBD 1, PSA 77.24, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCO
InChIKey: KFUGLIFIBPAGFC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VVBLNCFGVYUYGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 3.05, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Nc1cc2nc3ccccc3nc2cc1N
InChIKey: VZPGINJWPPHRLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 1.95, HBA 4, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(OC)c1
InChIKey: FLBNBGFOMVPGKE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 1, PSA 86.47, QED 0.42
Compound (SMILES): C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: XQYWOPDIQWBIKC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 5.59, HBA 5, HBD 1, PSA 77.24, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCO)CCO
InChIKey: HVEFQBBVYPUGOM-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.6, ALogP 4.95, HBA 3, HBD 2, PSA 60.77, QED 0.26
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: DJSIDVKDEPSWHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.49, ALogP 4.95, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: OHWWHDYWWNVNEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.6, ALogP 6.21, HBA 5, HBD 1, PSA 77.24, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Bos taurus
UniProt: Q8HY88
Assay: Activation of bovine TREK1 expressed in AZT cells assessed as reduction in channel currents
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: RVGDQMKIRQYBTA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.51, ALogP 5.63, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1
InChIKey: LEBQJIIQZNRPHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.49, ALogP 4.86, HBA 5, HBD 1, PSA 77.24, QED 0.47
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: IFUYEJOQMQZCAE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of human endothelin A (ETA) receptor expressed in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.57, ALogP 5.82, HBA 5, HBD 1, PSA 77.24, QED 0.34
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIKey: QVYYLUKFJCBJPC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.6, ALogP 6.09, HBA 6, HBD 1, PSA 94.31, QED 0.24
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: PFEUKVRZIQOBBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.57, ALogP 3.74, HBA 5, HBD 0, PSA 28.48, QED 0.57
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: BHVDELPYDQJPHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity for Sigma opioid receptor by displacement of [3H]DTG
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)cc1
InChIKey: LVMONIJOVGXDFX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.52, ALogP 5.17, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIKey: ODRHDMOJZQZENN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rabbit aortic membrane (AT1 receptor)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.94, ALogP 5.52, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): Cc1c(C(=O)NC(C)C(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XRRLMBGHPWORJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.8, ALogP 6.58, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IPIHNPSZRIPIFC-PJKCPVONSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 995.24, ALogP -1.15, HBA 12, HBD 14, PSA 412.97, QED 0.02
Compound (SMILES): O=C(CC(=O)NC1CCOC1=O)Cc1ccccc1
InChIKey: SZKJWOMSLREKNK-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.28, ALogP 0.62, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): O=C(NN1CCCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: FGOQFLMSMYAHKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.8, ALogP 6.02, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Oc1ccc2c(O)cc(-c3ccccc3)nc2c1
InChIKey: AHVIMHDOWFUQIV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: DIANOARMAWVYSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.26, ALogP 7.43, HBA 3, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): O=C(NC1CCc2ccccc21)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: ZMXLTDWQWGKLBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 483.79, ALogP 6.31, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 4253.71