lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cn(C(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ISHGZEDRYMCAED-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 536.58, ALogP 4.73, HBA 6, HBD 1, PSA 93.53, QED 0.49
Compound (SMILES): COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: LLVMLJDKSMPQIH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 614.65, ALogP 5.21, HBA 7, HBD 1, PSA 102.76, QED 0.29
Compound (SMILES): COCCc1nn(C(C)C)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ATTBYMJADYJBDE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 450.56, ALogP 2.23, HBA 7, HBD 1, PSA 102.76, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: UVCDVRDWKBACBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.64, ALogP 6.34, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C(CC(=O)c2ccc(C(C)C)cc2)N2CCN(CCN(C)C)CC2)cc(OC)c1
InChIKey: QRDKGYDBWCBKAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 35 mins followed by enzyme addition measured after 3 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.68, ALogP 3.59, HBA 7, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): CC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nn1
InChIKey: MMGVJPGVQSYQHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.57, ALogP 3.8, HBA 7, HBD 0, PSA 94.39, QED 0.37
Compound (SMILES): O=c1cc(OCc2cn(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nn2)c2ccccc2o1
InChIKey: LDUVQHCMFAFCHR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.56, ALogP 3.7, HBA 8, HBD 0, PSA 107.53, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccccc4C)nn3)cc1)CC2
InChIKey: UUWOQOBUTBJTRQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.61, ALogP 3.92, HBA 8, HBD 0, PSA 95.78, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccccc4C(C)=O)nn3)cc1)CC2
InChIKey: ZTEHLWWLMBYYIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 548.62, ALogP 3.81, HBA 9, HBD 0, PSA 112.85, QED 0.29
Compound (SMILES): COC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)nn1
InChIKey: GUMNMPROESUYOL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 564.62, ALogP 3.4, HBA 10, HBD 0, PSA 122.08, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc1)CC2
InChIKey: QXGGHPJENUFHEV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 551.58, ALogP 3.52, HBA 10, HBD 0, PSA 138.92, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4cc(C=O)ccc4OC)nn3)cc1)CC2
InChIKey: RRPREBZMUPYGJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 564.62, ALogP 3.43, HBA 10, HBD 0, PSA 122.08, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIKey: XHFRMLCXIVEDKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.36, ALogP 3.61, HBA 8, HBD 0, PSA 99.88, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: USWACCOSSLXYJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.36, ALogP 3.61, HBA 8, HBD 0, PSA 99.88, QED 0.31
Compound (SMILES): c1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: HXHAORASBJPZEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.37, ALogP 3.7, HBA 6, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): CCc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: YZIAGKVBNGLJFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.42, ALogP 4.26, HBA 6, HBD 0, PSA 56.74, QED 0.51
Compound (SMILES): COc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: COAQKUPDYYYTMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 89370 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.39, ALogP 3.71, HBA 7, HBD 0, PSA 65.97, QED 0.52
Compound (SMILES): Clc1cccc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIKey: LVWVBJQPFAYETM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 88260 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.81, ALogP 4.35, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: ZMUUYQXIXHEHKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 80820 nM (pChEMBL 4.090000152587891)
Descriptors: MW 342.81, ALogP 4.35, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): Clc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: QPSHXEURPXZWCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 44350 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.81, ALogP 4.35, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): Brc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: OTDKTRHTEFHXBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.26, ALogP 4.46, HBA 6, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Fc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: IKKBSTHJSYHHHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.36, ALogP 3.84, HBA 6, HBD 0, PSA 56.74, QED 0.53
Compound (SMILES): Cc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: FVRONCXVPDNNAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.39, ALogP 4.01, HBA 6, HBD 0, PSA 56.74, QED 0.53
Compound (SMILES): Brc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: WVTUWXNHDHSOOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 38360 nM (pChEMBL 4.420000076293945)
Descriptors: MW 387.26, ALogP 4.46, HBA 6, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Fc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: YOUTVOXKKLOMJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 24230 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.36, ALogP 3.84, HBA 6, HBD 0, PSA 56.74, QED 0.53
Compound (SMILES): Cc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1C
InChIKey: DPOCGLVTVQYWBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.42, ALogP 4.32, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: DOKXRCFCOGDSEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 364.47, ALogP 5, HBA 6, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): CCOc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: QWWOBXJJZBGRKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.42, ALogP 4.1, HBA 7, HBD 0, PSA 65.97, QED 0.49
Compound (SMILES): c1cncc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIKey: WDAGSKDAQKTQGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 96560 nM (pChEMBL 4.010000228881836)
Descriptors: MW 309.35, ALogP 3.1, HBA 7, HBD 0, PSA 69.63, QED 0.54
Compound (SMILES): Clc1ncccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: USXAHLXYBCGWOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.8, ALogP 3.75, HBA 7, HBD 0, PSA 69.63, QED 0.41
Compound (SMILES): COc1cc(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2c(O)c3cc(Cl)ccc3oc2=O)ccc1O
InChIKey: HUWKTNMVGAXEBP-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 83640 nM (pChEMBL 4.079999923706055)
Descriptors: MW 527.31, ALogP 5.51, HBA 8, HBD 3, PSA 130.34, QED 0.26
Compound (SMILES): O=c1oc2ccc(Cl)cc2c(O)c1C(c1cccc(O)c1)c1c(O)c2cc(Cl)ccc2oc1=O
InChIKey: KTRWQNKRXAWKEK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 84060 nM (pChEMBL 4.079999923706055)
Descriptors: MW 497.29, ALogP 5.5, HBA 7, HBD 3, PSA 121.11, QED 0.28
Compound (SMILES): CCOc1cc(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2c(O)c3cc(Cl)ccc3oc2=O)ccc1O
InChIKey: FLMWWGRZRFXCOJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 57140 nM (pChEMBL 4.239999771118164)
Descriptors: MW 541.34, ALogP 5.9, HBA 8, HBD 3, PSA 130.34, QED 0.23
Compound (SMILES): COc1ccc(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2c(O)c3cc(Cl)ccc3oc2=O)cc1OC
InChIKey: ZSOOAZQFQXDKGC-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 91360 nM (pChEMBL 4.039999961853027)
Descriptors: MW 541.34, ALogP 5.81, HBA 8, HBD 2, PSA 119.34, QED 0.27
Compound (SMILES): O=c1oc2ccc(Cl)cc2c(O)c1C(c1ccc(Cl)cc1Cl)c1c(O)c2cc(Cl)ccc2oc1=O
InChIKey: NDZZVGWFZGNMLK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 550.18, ALogP 7.1, HBA 6, HBD 2, PSA 100.88, QED 0.23
Compound (SMILES): O=c1oc2ccc(Cl)cc2c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)c2cc(Cl)ccc2oc1=O
InChIKey: UTSFTNUFHROUDL-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 27070 nM (pChEMBL 4.570000171661377)
Descriptors: MW 526.28, ALogP 5.71, HBA 8, HBD 2, PSA 144.02, QED 0.17
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIKey: NUPXDBQRAHNHMJ-GEVRCRHISA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.31, ALogP 4.96, HBA 3, HBD 2, PSA 102.25, QED 0.15
Compound (SMILES): Cc1cccc(C)c1/N=C(\N)N/N=C/c1ccc(Br)cc1
InChIKey: BOHVVOZBXZVBLD-VXLYETTFSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 345.24, ALogP 3.64, HBA 2, HBD 2, PSA 62.77, QED 0.51
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@]1(O)[C@H]3[C@H](O2)C(=O)N1Cc1ccccc1
InChIKey: GGKIVHDNBHPNFR-HJGLZJKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 502.61, ALogP 2.96, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: XATNEAMXYXBFBX-HJGLZJKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 500.6, ALogP 3.32, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: GMYGREYAJXZCDV-VXDHFRBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 460.53, ALogP 2.54, HBA 6, HBD 1, PSA 71.47, QED 0.74
Compound (SMILES): CC(C)CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: UPAZZKNYLSZQFB-HJGLZJKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 502.61, ALogP 3.57, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: CPQZLWPWUDCRPX-HRPGWMCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.57, ALogP 3.1, HBA 6, HBD 1, PSA 71.47, QED 0.67
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CCc3ccccc3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: BOWOPEVIHUYMAZ-KRGIVBCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 550.66, ALogP 4.16, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1
InChIKey: MWNDHOWKMXFYLQ-HRPGWMCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 486.57, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.72
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1
InChIKey: ASWPFFLMSHOYIM-NLIGWKNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 514.62, ALogP 3.37, HBA 6, HBD 1, PSA 71.47, QED 0.66
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3)cc2)CC(C)(C)N1
InChIKey: NAIJPKJHTAKSJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 352.48, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(COc3ccccc3)cc2)CC(C)(C)N1
InChIKey: DLLOAIJFVNCCKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 366.51, ALogP 4.3, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(OCc3ccccc3)cc2)CC(C)(C)N1
InChIKey: YBRRQEADALBXOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.51, ALogP 4.3, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Sc3ccccc3)cc2)CC(C)(C)N1
InChIKey: VOXMADQJUSGJMQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.55, ALogP 4.88, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc([S+]([O-])c3ccccc3)cc2)CC(C)(C)N1
InChIKey: IXNFHHHYNDVAIV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 384.55, ALogP 3.89, HBA 3, HBD 2, PSA 64.19, QED 0.79
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)CC(C)(C)N1
InChIKey: IOSGAMGRHGQPOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 400.54, ALogP 3.56, HBA 4, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)CC(C)(C)N1
InChIKey: SGFXBMDLDNWTRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.49, ALogP 3.96, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(C(O)c3ccccc3)cc2)CC(C)(C)N1
InChIKey: UIHGZPQWPJHYJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.51, ALogP 3.81, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ccccc3)cc2)CC(C)(C)N1
InChIKey: YMRYSDHOANCPNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 351.49, ALogP 4.47, HBA 3, HBD 3, PSA 53.16, QED 0.76
Compound (SMILES): CN(c1ccccc1)c1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: RHZSFLZSMCKFFU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.52, ALogP 4.49, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Cc3ccccc3)cc2)CC(C)(C)N1
InChIKey: LYADBNMWJVLLIR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 350.51, ALogP 4.32, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CC(c1ccccc1)c1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: AGTHEFVFFLUTGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 364.53, ALogP 4.88, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(C3(c4ccccc4)CC3)cc2)CC(C)(C)N1
InChIKey: QVGVTACNADSMSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.54, ALogP 4.81, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccccc1Oc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: WBAJDBJJEYOOFL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 366.51, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2)c1
InChIKey: XZUCOWDYJTXXQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 366.51, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2)cc1
InChIKey: SGQGYJCVMKBOOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.51, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3Cl)cc2)CC(C)(C)N1
InChIKey: XQOWMFTZPHEDIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 386.92, ALogP 5.17, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
InChIKey: QOSKBOUKENYWAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as decrease in phosphorylation of PLC-gamma1 by immunodetection assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.36, ALogP 2.93, HBA 5, HBD 2, PSA 99.39, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: CJXHLCBUPVLQCG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.42, ALogP 2.53, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIKey: VEVXEIFEZQIXSC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(NC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1)c1ccccc1
InChIKey: SZAPQHXYXAURBX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.97, ALogP 8.16, HBA 2, HBD 3, PSA 70.23, QED 0.23
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: BPTCJGVNSUEYAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of oxysterol-induced calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.47, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: VBUQDQIXFCMDEH-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.3, ALogP 2.74, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: OZFSNYWIRVFTSZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 366.46, ALogP 2.6, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WEMKDXBKPLKJDT-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.32, ALogP 3.38, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: RDBPWRPWFJWWTN-VAWYXSNFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.45, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ATIPICKETVGRGE-FMIVXFBMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.45, ALogP 2.62, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WDZLLVLOVVTTEO-VQHVLOKHSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.31, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1F
InChIKey: NGIXJVXQSKKFLC-MDZDMXLPSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.44, ALogP 3.06, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIKey: UTJGAMJRQCMZJM-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: IJDOLSDVADCVOO-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.42, ALogP 3.71, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: SFGNFJHYZWZCMR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: ZOFQKWPYOSTVOH-KPKJPENVSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VDNZNRMNHMVISM-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 380.44, ALogP 2.7, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: YMKFNTFRSBDTKS-AWNIVKPZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.49, ALogP 2.76, HBA 4, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(OC)cc3)CC2)cc1
InChIKey: GAFKEGIATDNNBZ-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.45, ALogP 2.48, HBA 5, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)cc1
InChIKey: KORXTZSQLAAUIS-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 392.46, ALogP 2.63, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)cc1
InChIKey: SUFWNATZTNAVJS-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.89, ALogP 3.65, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIKey: ICVHOHKWQRXBSS-YRNVUSSQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.47, ALogP 3.31, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XSDYJMGJOUKTIG-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.87, ALogP 3.27, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: MNPPWOAWYZGUBL-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.33, ALogP 3.38, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometric analysis
Measurement: IC50 = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CC(=O)Oc1cc2ccc(=O)oc2cc1OC(C)=O
InChIKey: JPHZGTWMPATBDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 1.64, HBA 6, HBD 0, PSA 82.81, QED 0.46
Compound (SMILES): O=C(Oc1cc2ccc(=O)oc2cc1OC(=O)c1ccccc1)c1ccccc1
InChIKey: QBDISGMDJVZAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.36, ALogP 4.23, HBA 6, HBD 0, PSA 82.81, QED 0.3
Compound (SMILES): CNc1oc(-c2cccc(Cl)c2Cl)nc1C#N
InChIKey: DGGBONAICBOTBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1oc(-c2ccc(Cl)c(Cl)c2)nc1C#N
InChIKey: MTKMTALYHIOLPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1sc(-c2cccc3ccccc23)nc1C#N
InChIKey: NKRUURKJNKWXSA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.34, ALogP 3.88, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
InChIKey: PSDFBPHSZJSDLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 3.1, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIKey: LBYBJJIMARLHMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as decrease in phosphorylation of PLC-gamma1 by immunodetection assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.43, ALogP 3.32, HBA 6, HBD 3, PSA 128.07, QED 0.41
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: NCXHAHGMYXETMO-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as decrease in phosphorylation of PLC-gamma1 by immunodetection assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.54, ALogP 3.94, HBA 6, HBD 3, PSA 107.52, QED 0.33
Compound (SMILES): CC(C)(O)[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: ZUXTTXJNSUUIGO-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as decrease in phosphorylation of PLC-gamma1 by immunodetection assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.5, ALogP 3.76, HBA 6, HBD 4, PSA 124.51, QED 0.32
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12
InChIKey: SGRORDSPRIKCOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 611.6, ALogP 7.88, HBA 7, HBD 3, PSA 93.62, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: CMLBXDFGXDFYFZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 593.72, ALogP 8.2, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(-c3ccccc3)ns1)c1c(O)ccc(Cl)c12
InChIKey: HSGZCXRUTJNCBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 560.17, ALogP 7.84, HBA 7, HBD 2, PSA 64.52, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3)o1)c1c(O)ccc(Cl)c12
InChIKey: DBCGTSSVFFASSE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 544.1, ALogP 7.37, HBA 7, HBD 2, PSA 77.66, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1cc(-c3ccccc3)on1)c1c(O)ccc(Cl)c12
InChIKey: YEHUUIJQBIZJTM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 543.11, ALogP 7.98, HBA 6, HBD 2, PSA 64.77, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(-c3ccccc3)cs1)c1c(O)ccc(Cl)c12
InChIKey: GTFZYIQGXCUYBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 559.18, ALogP 8.44, HBA 6, HBD 2, PSA 51.63, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1ncc(-c3ccccc3)s1)c1c(O)ccc(Cl)c12
InChIKey: VFGVHTJXHWDHSW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 559.18, ALogP 8.44, HBA 6, HBD 2, PSA 51.63, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(F)(F)F)cc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: PXIUTJGVFPIVCQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 661.72, ALogP 9.22, HBA 7, HBD 2, PSA 64.52, QED 0.21
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(C)(C)C)cc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: BHFWFSACFRIJPQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 649.83, ALogP 9.5, HBA 7, HBD 2, PSA 64.52, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(C)(C)C)cc3)s1)c1c(O)ccc(C#N)c12
InChIKey: PFXQKDDRXQXILN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 606.84, ALogP 8.35, HBA 8, HBD 2, PSA 88.31, QED 0.24
Compound (SMILES): COC(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIKey: QJSULCVSZHCBLW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 639.87, ALogP 8.27, HBA 9, HBD 2, PSA 90.82, QED 0.2