lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: HEJDIFZOESZDQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 455.52, ALogP 5.19, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1
InChIKey: UYSUVIPTEFGQSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.53, ALogP 3.88, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccc2ccccc2c1
InChIKey: UGIQUWZDOMEVPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)N1
InChIKey: HSNDKUASWXMOHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.56, ALogP 3.67, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1)c1ccc2ccccc2c1
InChIKey: DCZHKWLSZWKCQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.55, ALogP 3.34, HBA 4, HBD 3, PSA 84.23, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: PVEJYMIAJKGDRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.63, ALogP 3.54, HBA 5, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): CCOC(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: GTNQPSDMJWWWGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 474.61, ALogP 4.74, HBA 5, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: BQDGJNNXKPPHKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.95, ALogP 4.07, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)N(C)c2ccccc2)CC1
InChIKey: SSFLFRPKMGNFFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.54, ALogP 3.44, HBA 4, HBD 1, PSA 48.05, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)N2CCOCC2)CC1
InChIKey: VOCJQDHVNNMIHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.5, ALogP 1.64, HBA 5, HBD 1, PSA 57.28, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CC2CCCCC2)CC1
InChIKey: SNYSIUBLSUQYMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 387.57, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CC(C)C)CC1
InChIKey: RIQSGWHIWLLRTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 347.5, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccccc3c2)CC1
InChIKey: ATMVGYLFYGIYDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2S receptor expressed in HEK293 cell membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.55, ALogP 5.22, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCC(=O)NO
InChIKey: MKODGSUIQQUUKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 386.38, ALogP 3.19, HBA 7, HBD 3, PSA 105.6, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCCC(=O)NO
InChIKey: CTRUMQDRGHEXEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 400.41, ALogP 3.58, HBA 7, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCCCC(=O)NO
InChIKey: WOTTWZMEGNRKBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 414.44, ALogP 3.97, HBA 7, HBD 3, PSA 105.6, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCCCCC(=O)NO
InChIKey: RUWHLQBDDYKVNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.46, ALogP 4.36, HBA 7, HBD 3, PSA 105.6, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCC(=O)NO
InChIKey: KTLDGKWOHIKCNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.38, ALogP 3.19, HBA 7, HBD 3, PSA 105.6, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCC(=O)NO
InChIKey: KZKOVJDUPVXZEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.41, ALogP 3.58, HBA 7, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCCC(=O)NO
InChIKey: GKSYBLDJZMIKQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.44, ALogP 3.97, HBA 7, HBD 3, PSA 105.6, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: MPVHWXZBHXAADR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.46, ALogP 4.36, HBA 7, HBD 3, PSA 105.6, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCC(=O)NO
InChIKey: WSXRWOYSPXHMBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.84, ALogP 3.7, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCC(=O)NO
InChIKey: IWYWSTIFICZQQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.87, ALogP 4.09, HBA 7, HBD 3, PSA 105.6, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCCC(=O)NO
InChIKey: CLPFHLPEOTXHDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.89, ALogP 4.48, HBA 7, HBD 3, PSA 105.6, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCCCC(=O)NO
InChIKey: IKSWFKPGSLOVSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.92, ALogP 4.87, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCC(=O)NO
InChIKey: DCCVAYUEHRONHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 402.84, ALogP 3.7, HBA 7, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCC(=O)NO
InChIKey: NMSZRXIXJKIQCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.87, ALogP 4.09, HBA 7, HBD 3, PSA 105.6, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCCC(=O)NO
InChIKey: PQSQTRKAQOTEHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 430.89, ALogP 4.48, HBA 7, HBD 3, PSA 105.6, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: ZZCUXGLZJDKZBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 444.92, ALogP 4.87, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCC(=O)NO
InChIKey: WBDLNDXBPVSFKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.29, ALogP 3.81, HBA 7, HBD 3, PSA 105.6, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCC(=O)NO
InChIKey: DMPZTBXGEVKONB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.32, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCCC(=O)NO
InChIKey: ZNUMDLBXKAKKDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.34, ALogP 4.59, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCCCC(=O)NO
InChIKey: NEUFRFUBRUCEHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.37, ALogP 4.98, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCC(=O)NO
InChIKey: DOVMPUXQHOEKPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 447.29, ALogP 3.81, HBA 7, HBD 3, PSA 105.6, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)NO
InChIKey: CNJDCQYYENQNIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.32, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCC(=O)NO
InChIKey: BGZHWIUOIXXKJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.34, ALogP 4.59, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: BNWIAUUKBJSRSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 5 mins followed by addition of ATP/gastrin precursor(Tyr87) biotinylated peptide cocktail incubated for 30 mins by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 489.37, ALogP 4.98, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIKey: JPJKSDFDJRQMNC-HSDOXONYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 658.87, ALogP 5.62, HBA 7, HBD 1, PSA 100.95, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21
InChIKey: UCXIGKFGFOWQSY-REKYFDOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 672.89, ALogP 5.87, HBA 7, HBD 1, PSA 100.95, QED 0.34
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCC3)cc21
InChIKey: SEZAHSITLAWAAA-HRVUUCNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 670.88, ALogP 5.77, HBA 7, HBD 1, PSA 100.95, QED 0.36
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCn2cccc2)C[C@H]1OC
InChIKey: BESRCGRINPRVRC-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 5759 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.91, ALogP 2.25, HBA 6, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC
InChIKey: OBSQRQKRXUFJSA-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.94, ALogP 2.64, HBA 6, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC
InChIKey: WAKRHHOAPNHFPH-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 421.93, ALogP 2.04, HBA 7, HBD 2, PSA 94.64, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC
InChIKey: OTIXSIXXUWNLFA-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.92, ALogP 1.43, HBA 8, HBD 2, PSA 107.53, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ncnn2)C[C@H]1OC
InChIKey: CFJLKEXJKXGEFM-DOTOQJQBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.91, ALogP 0.83, HBA 9, HBD 2, PSA 120.42, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCCC2)C[C@H]1OC
InChIKey: WGBLULDSWQGXLB-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.96, ALogP 1.76, HBA 6, HBD 2, PSA 97.13, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCCCC2)C[C@H]1OC
InChIKey: DXYSKGKXGZPWKS-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 452.98, ALogP 2.15, HBA 6, HBD 2, PSA 97.13, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCC(Cc3ccccc3)CC2)C[C@H]1OC
InChIKey: ZTQQPPORKRCKLL-AHKZPQOWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 543.11, ALogP 3.62, HBA 6, HBD 2, PSA 97.13, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(=O)N2CCOCC2)C[C@H]1OC
InChIKey: OCVUHLRJDQASOP-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.96, ALogP 1, HBA 7, HBD 2, PSA 106.36, QED 0.59
Compound (SMILES): CCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: SJZHMGAZAINZPT-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 467.01, ALogP 2.4, HBA 6, HBD 2, PSA 97.13, QED 0.6
Compound (SMILES): CCC(=O)N1CCCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)C1
InChIKey: DCWAGQKXFPPXMY-PLIICFKJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.01, ALogP 2.4, HBA 6, HBD 2, PSA 97.13, QED 0.6
Compound (SMILES): CCC(=O)N1CCC(CCN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: UCCXXACAXNDKGL-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.04, ALogP 2.79, HBA 6, HBD 2, PSA 97.13, QED 0.56
Compound (SMILES): COC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: DBZDEQRZDSXAQA-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.98, ALogP 2.23, HBA 7, HBD 2, PSA 106.36, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(C)=O)CC2)C[C@H]1OC
InChIKey: AACMOCSSQXOERG-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 452.98, ALogP 2.01, HBA 6, HBD 2, PSA 97.13, QED 0.64
Compound (SMILES): CCCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: LTBSNHGASVJMAA-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 481.04, ALogP 2.79, HBA 6, HBD 2, PSA 97.13, QED 0.56
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)C)CC2)C[C@H]1OC
InChIKey: WCDPZBYIZZTNIC-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 481.04, ALogP 2.64, HBA 6, HBD 2, PSA 97.13, QED 0.58
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)C(C)(C)C)CC2)C[C@H]1OC
InChIKey: FNMBJONFSYMEGN-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 495.06, ALogP 3.03, HBA 6, HBD 2, PSA 97.13, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)CC(C)C)CC2)C[C@H]1OC
InChIKey: WSPNNVDXCMLSRK-JTHBVZDNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.06, ALogP 3.03, HBA 6, HBD 2, PSA 97.13, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: ZFFOQTMIAQPJJG-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.01, ALogP 2.62, HBA 7, HBD 2, PSA 106.36, QED 0.58
Compound (SMILES): CCCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: QLEPBIXAMWJVHY-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 497.04, ALogP 3.01, HBA 7, HBD 2, PSA 106.36, QED 0.53
Compound (SMILES): CCC(=S)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIKey: KIXKASACPOTYGJ-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.08, ALogP 3.2, HBA 6, HBD 2, PSA 80.06, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)C(C)C)CC2)C[C@H]1OC
InChIKey: LATYJVJEPRDPLZ-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 497.11, ALogP 3.45, HBA 6, HBD 2, PSA 80.06, QED 0.44
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)N(C)C)CC2)C[C@H]1OC
InChIKey: QSJDUBAXHGWYST-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.03, ALogP 2.14, HBA 6, HBD 2, PSA 100.37, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)NC(C)C)CC2)C[C@H]1OC
InChIKey: UMVIPSLAOJCGEP-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.05, ALogP 2.58, HBA 6, HBD 3, PSA 109.16, QED 0.5
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC2CCN(C(=O)C(C)C)CC2)C[C@@H]1OC
InChIKey: WCDPZBYIZZTNIC-IRLDBZIGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African green monkey COS7 cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.04, ALogP 2.64, HBA 6, HBD 2, PSA 97.13, QED 0.58
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: YFJZCBWPMSOVFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: HTARZKYTCQVFSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.52, ALogP 5.1, HBA 4, HBD 0, PSA 48.3, QED 0.46
Compound (SMILES): Cc1c(CCOCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: XOAJBBHBAMPDOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.49, ALogP 4.52, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): Cc1c(CCOCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: PJMJEOBRUUCSTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.49, ALogP 4.52, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): Cc1c(CCOCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: MBXJCQFFWBVPCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.48, ALogP 4.66, HBA 4, HBD 0, PSA 48.3, QED 0.48
Compound (SMILES): Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: JPYUJUGHYYOMEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.52, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: RFLXJKXWTMFVPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.52, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: DQWOOESBLIMVPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.51, ALogP 5.05, HBA 4, HBD 0, PSA 48.3, QED 0.43
Compound (SMILES): Brc1ccc(-c2noc(Cc3c[nH]c4ccccc34)n2)s1
InChIKey: FYGBGHUMHJSUEC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.24, ALogP 4.63, HBA 4, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): Brc1cccc(-c2noc(Cc3c[nH]c4ccccc34)n2)c1
InChIKey: JUVFXPNIZKGAOC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.21, ALogP 4.57, HBA 3, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): Cc1ccccc1-c1ccc(-c2noc(Cc3c[nH]c4ccccc34)n2)s1
InChIKey: HOUGNRUSALVUHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.47, ALogP 5.85, HBA 4, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): CCc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIKey: AJDMQCVUDWMLFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.49, ALogP 6.1, HBA 4, HBD 1, PSA 54.71, QED 0.4
Compound (SMILES): CCCc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIKey: FJMDTEPGDKFTGO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 12510 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.52, ALogP 6.49, HBA 4, HBD 1, PSA 54.71, QED 0.35
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIKey: DWEBGRFLJHYEAN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.55, ALogP 6.88, HBA 4, HBD 1, PSA 54.71, QED 0.32
Compound (SMILES): CCOc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIKey: RVFLDTJBWMTXKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.49, ALogP 5.94, HBA 5, HBD 1, PSA 63.94, QED 0.38
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIKey: WRJGGYSWXOATKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 415.52, ALogP 6.33, HBA 5, HBD 1, PSA 63.94, QED 0.34
Compound (SMILES): Oc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: JCGGXQINPNNNIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 21930 nM (pChEMBL 4.659999847412109)
Descriptors: MW 367.41, ALogP 5.18, HBA 4, HBD 2, PSA 74.94, QED 0.46
Compound (SMILES): Cc1ccccc1-c1cccc(-c2noc(Cc3c[nH]c4ccccc34)n2)c1
InChIKey: ZULLFTSIXIYNHE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 24440 nM (pChEMBL 4.610000133514404)
Descriptors: MW 365.44, ALogP 5.78, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): Cc1cccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)c1
InChIKey: OAVHUARNXZTWIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.44, ALogP 5.78, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): CCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: SZMAEGYIPULBKA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.52, ALogP 6.82, HBA 3, HBD 1, PSA 54.71, QED 0.32
Compound (SMILES): CCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: YCJGLLBMMMOWGR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.46, ALogP 5.87, HBA 4, HBD 1, PSA 63.94, QED 0.39
Compound (SMILES): CCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: MOMNCAQJHZECEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 409.49, ALogP 6.26, HBA 4, HBD 1, PSA 63.94, QED 0.34
Compound (SMILES): Cc1ccccc1-c1cccc(-c2noc(Cc3c[nH]c4ccccc34)n2)n1
InChIKey: UCPCVROHVJYARR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 26120 nM (pChEMBL 4.579999923706055)
Descriptors: MW 366.42, ALogP 5.18, HBA 4, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): Cc1cccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)c1
InChIKey: NIZGDQLLMPUUHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.42, ALogP 5.18, HBA 4, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): CCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIKey: KEXJXKNMHCJGSP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 408.51, ALogP 6.21, HBA 4, HBD 1, PSA 67.6, QED 0.35
Compound (SMILES): CCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIKey: RUTWJKPSSJXLSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 31490 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 5.27, HBA 5, HBD 1, PSA 76.83, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)n2)cc1
InChIKey: AAWBMDOJDQKGGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain assessed as hydrolysis of pNPP after 2 mins
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 410.48, ALogP 5.66, HBA 5, HBD 1, PSA 76.83, QED 0.37
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3cccc(Br)c3)cc2)S1
InChIKey: REXWEDIBMQCBQS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.27, ALogP 3.92, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3ccc(Br)cc3)cc2)S1
InChIKey: NMCXQNCIPUROBB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 392.27, ALogP 3.92, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccccc4)c3)cc2)S1
InChIKey: ZHCCOCHGGXMSFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.83, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: SRSDPVWBXKRHAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.5, ALogP 5.14, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: TVFADQUBMFZJSZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 417.53, ALogP 5.44, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)S1
InChIKey: UMEBSJWAIVOJGA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 457.47, ALogP 5.85, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COc1cccc(O[C@@H](CCOc2ccc(CC3SC(=O)NC3=O)cc2)c2ccccc2)c1
InChIKey: GVXPKAKTYNZKMQ-UXMRNZNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 463.56, ALogP 5.18, HBA 6, HBD 1, PSA 73.86, QED 0.45
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)cc2)S1
InChIKey: ZDEFXSHYMSYJBG-NQCNTLBGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 501.53, ALogP 6.19, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3)c3ccccc3)cc2)S1
InChIKey: FGXYHUMUGYXNOX-NQCNTLBGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 467.97, ALogP 5.82, HBA 5, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)S1
InChIKey: QLFOQYZBEONRMS-BBQAJUCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 502.42, ALogP 6.48, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3nc4ccccc4n3Cc3ccccc3)cc2)S1
InChIKey: OGJMMQPQOZOCQR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 443.53, ALogP 4.56, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CC(C)Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
InChIKey: BRRDPENMDBWXNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.51, ALogP 4.17, HBA 6, HBD 1, PSA 73.22, QED 0.63