lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1
InChIKey: ZOVOMAXKXHRPNX-JUBZNYLCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 576.78, ALogP 7.86, HBA 8, HBD 1, PSA 99.36, QED 0.08
Compound (SMILES): Cl.Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: PYFSCYSDPQMEGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 319.44, ALogP 5.35, HBA 6, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)SSSSS2
InChIKey: GQGXBJMPCLSCEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 304.43, ALogP 5.76, HBA 5, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1cc(N)c2c(c1)SSSSS2.Cl
InChIKey: CGAFPYIEPKSPSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 265.48, ALogP 4.63, HBA 6, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): Cl.Nc1cccc2c1SSSSS2
InChIKey: LVDPHZGWBBUPCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 251.45, ALogP 4.33, HBA 6, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc2c1SSSSS2)C(F)(F)F
InChIKey: OMMBYCFXYYODAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.45, ALogP 6.26, HBA 6, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: UXTVDLHDYGQTKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 361.48, ALogP 5.72, HBA 6, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCNc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: XDMLQTPNUBVWFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.5, ALogP 6.19, HBA 6, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(NCc2ccccc2)c2c(c1)SSSSS2
InChIKey: NWFUAWKNPDQRRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 409.57, ALogP 7.37, HBA 6, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): Cl.Cl.Nc1cc(C(F)(F)F)cc2c1SSSc1cc(C(F)(F)F)cc(N)c1SSS2
InChIKey: XPHWBUROVXQSRY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.62, ALogP 8.1, HBA 8, HBD 2, PSA 52.04, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc2c1SSS2
InChIKey: UYXICFIAIIYSNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O
InChIKey: FVQZBYCHVJMDDI-QHDYCIAZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in pooled mixed-gender human liver microsomes using testosterone substrate in presence of NADPH pre-incubated for 3 mins by HPLC-UV detection method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 652.67, ALogP 5.67, HBA 7, HBD 1, PSA 87.78, QED 0.13
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)C1=C2OC(C)C1(C)C
InChIKey: VIWNRCMMXHNYKW-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C1=C(C(=O)C2=O)C(C)(C)C(C)O1
InChIKey: BSUZENAGLOUIDP-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): COc1cccc2c1C1=C(C(=O)C2=O)C(C)(C)C(C)O1
InChIKey: BJWTWNKKVWBIKG-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCN(C)Cc3ccccc3)oc2c1
InChIKey: RUUBYQYTHLJKBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.44, ALogP 2.76, HBA 6, HBD 2, PSA 92.01, QED 0.57
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1
InChIKey: KESUNSAUXDWKDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCN(C)Cc3ccccc3OC)oc2c1
InChIKey: LRRJLABJXWWLLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 426.47, ALogP 2.77, HBA 7, HBD 2, PSA 101.24, QED 0.51
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: URFQTQWDKFSECR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 440.5, ALogP 3.16, HBA 7, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCN(C)Cc3ccccc3)oc2c1
InChIKey: MKTFJJLUCNNZDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1
InChIKey: OSEPHVATBHBOQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.5, ALogP 3.54, HBA 6, HBD 2, PSA 92.01, QED 0.48
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCN(C)Cc3ccccc3OC)oc2c1
InChIKey: XYRZBMSYAVCWJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.5, ALogP 3.16, HBA 7, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: ZYMJMLHCBBBITB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 454.52, ALogP 3.55, HBA 7, HBD 2, PSA 101.24, QED 0.43
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1N(C)C
InChIKey: FIMMDLPUNMWGHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 2, PSA 95.25, QED 0.42
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccc(N(C)C)cc1
InChIKey: SVTGAZVYUYABJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 2, PSA 95.25, QED 0.42
Compound (SMILES): C#CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: USGIXLVWPIMIQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 464.52, ALogP 3.16, HBA 7, HBD 2, PSA 101.24, QED 0.33
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3)oc2c1
InChIKey: KHPUGLUCKUBSEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.52, ALogP 3.93, HBA 6, HBD 2, PSA 92.01, QED 0.44
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1
InChIKey: FHGGWNLFAYDIHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 452.55, ALogP 4.32, HBA 6, HBD 2, PSA 92.01, QED 0.4
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3OC)oc2c1
InChIKey: VLOMEILIKQSBAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.55, ALogP 3.94, HBA 7, HBD 2, PSA 101.24, QED 0.39
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: RRIXRLDWKRILNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 482.58, ALogP 4.33, HBA 7, HBD 2, PSA 101.24, QED 0.35
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIKey: ARQJXEGCVKZBCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 49750 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.47, ALogP 2.85, HBA 7, HBD 3, PSA 112.24, QED 0.45
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIKey: KFBLALYDQOJQRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 440.5, ALogP 3.24, HBA 7, HBD 3, PSA 112.24, QED 0.41
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIKey: WRIYQQARUZJNOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.55, ALogP 4.03, HBA 7, HBD 3, PSA 112.24, QED 0.34
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1OC
InChIKey: QVUJYBUVZJSRRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 2, PSA 95.25, QED 0.42
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1N(C)C
InChIKey: URZKZHTZBDKVTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.61, ALogP 3.66, HBA 7, HBD 2, PSA 89.26, QED 0.4
Compound (SMILES): CN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1
InChIKey: MGVJWIGUSQXNFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 24350 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.42, ALogP 2.75, HBA 5, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)c1cc(=O)c2c(O)cccc2o1
InChIKey: QZWTZXRINCJRCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC
InChIKey: NHZHGQONBCNCHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC
InChIKey: RIMOPCYBPYQLCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.5, ALogP 3.54, HBA 6, HBD 2, PSA 92.01, QED 0.48
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC
InChIKey: RBUOOAWSOBJQFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.55, ALogP 4.32, HBA 6, HBD 2, PSA 92.01, QED 0.4
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc([N+](=O)[O-])c12
InChIKey: KOFGVSAYINHBLL-UFTLRZAHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.43, ALogP 2.71, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc(F)cc2)c2cccc([N+](=O)[O-])c12
InChIKey: UPLUTOURLJDMHI-YARIIHNNSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.42, ALogP 2.85, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc(I)cc2)c2cccc([N+](=O)[O-])c12
InChIKey: COIOPUPPZJCDDB-YARIIHNNSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.33, ALogP 3.31, HBA 7, HBD 0, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIKey: WDBVJENEMCPSQN-VZLKJUJQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.46, ALogP 3.02, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIKey: TXSMFFIDZSZTGL-VZLKJUJQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 429.46, ALogP 2.72, HBA 8, HBD 0, PSA 119.4, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)c1
InChIKey: PZTYDECAEFZEHV-ZGRPYONQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.48, ALogP 2.73, HBA 9, HBD 0, PSA 128.63, QED 0.22
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)n1cc(/C=N/N=C/N(C)C)c2c([N+](=O)[O-])cccc21
InChIKey: RRTOSIFESTZQCW-KZVLYIKRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 463.9, ALogP 3.37, HBA 8, HBD 0, PSA 119.4, QED 0.23
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2cccc3ccccc23)c2cccc([N+](=O)[O-])c12
InChIKey: MAHOFXYCPVJZAM-CLKIXKSOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 449.49, ALogP 3.86, HBA 7, HBD 0, PSA 110.17, QED 0.19
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc3ccccc3c2)c2cccc([N+](=O)[O-])c12
InChIKey: QHTBVDSIELWDNS-CLKIXKSOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 15 mins
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.49, ALogP 3.86, HBA 7, HBD 0, PSA 110.17, QED 0.19
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: DQNJVPGMPNTDHH-VXKWHMMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: NCJNMSWTPZOPDJ-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-VXKWHMMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-YADHBBJMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-FTJBHMTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: YUGCFEMZJVIQQA-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)cc1
InChIKey: DQWSMISBALFRPC-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: HOZBJZOTPAZMJT-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3ccccc3)C[C@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)c1
InChIKey: CIUUZBXRQNCUIL-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)c1
InChIKey: CIUUZBXRQNCUIL-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1
InChIKey: MMLIZQDMIATIMF-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 484.56, ALogP 4.44, HBA 7, HBD 1, PSA 101.58, QED 0.37
Compound (SMILES): Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
InChIKey: HUAMACBYFQRBSO-NOZRDPDXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.58, ALogP 4.75, HBA 7, HBD 1, PSA 101.58, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-FYYLOGMGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1
InChIKey: YUQKIQAUEJSFKI-NOZRDPDXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.59, ALogP 5.79, HBA 7, HBD 1, PSA 101.83, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
InChIKey: JMYUDUHXSWKCSZ-IRLDBZIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.53, ALogP 5.66, HBA 7, HBD 1, PSA 101.83, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: ZCDDXVDJBPSVFN-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-NAKRPHOHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-LSYYVWMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-NAKRPHOHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-UPVQGACJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-LSYYVWMOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: KXWWUKKXHUIFHL-GOTSBHOMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: LKCKSSPHQMXJFM-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](CC(=O)O)C1
InChIKey: KXWWUKKXHUIFHL-PKTZIBPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: FMDLORLPXIAIMQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.46, ALogP 3.14, HBA 7, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): CCN(CCn1cc(-c2ccc(F)cn2)cn1)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: HLZBQNMXGUNHJV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 419.46, ALogP 3.14, HBA 7, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)NCCn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: NAHUIASVYYTMTJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.41, ALogP 2.4, HBA 7, HBD 1, PSA 90.52, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)CCn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: LGIAZXNPNCGNEZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.44, ALogP 2.75, HBA 7, HBD 0, PSA 81.73, QED 0.49
Compound (SMILES): CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1ccccc1-n1nccn1
InChIKey: WNLPXECFJHLAQT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.44, ALogP 2.83, HBA 7, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: PANCBMFBNCXZAT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Activation of human TLR8 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 0.88, HBA 7, HBD 3, PSA 110.85, QED 0.68
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1.Cl
InChIKey: JAXMUSKZAMULNG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Activation of human TLR8 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 376.51, ALogP 2.44, HBA 7, HBD 3, PSA 110.85, QED 0.55
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCCC3CCNCC3)c2n1.Cl
InChIKey: YEGDUUJUKPEFNL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Activation of human TLR7 expressed in HEK293 cells after 24 hrs by NFkappaB-mediated SEAP reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.53, ALogP 2.83, HBA 7, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): O=C(O)[C@H](O)[C@H]1CCCN1
InChIKey: SKBCRDTZCCZJRT-RFZPGFLSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 145.16, ALogP -0.82, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): N[C@@H](C(=O)O)[C@H]1CCCN1.O=C(O)C(F)(F)F
InChIKey: FEIMKNJJGJMGLD-TYSVMGFPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 144.17, ALogP -0.85, HBA 3, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): O=C(O)[C@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-NHCUHLMSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-RTWAWAEBSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-SJORKVTESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74