lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccccc2)C1
InChIKey: ANOXFEIPVZKIKE-NHYWBVRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 9737 nM (pChEMBL 5.010000228881836)
Descriptors: MW 230.31, ALogP 3.39, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(F)c2)C1
InChIKey: PLWOVYSVIAFRFA-BONVTDFDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 248.3, ALogP 3.52, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIKey: PAPCRULUUVHSPF-LRDDRELGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 244.33, ALogP 3.69, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(C(F)(F)F)c2)C1
InChIKey: FDKHANJMOWDFKM-BONVTDFDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.3, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(-c3ccccc3)c2)C1
InChIKey: KGNIQQGUWUZGFC-BTYIYWSLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 306.4, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(F)cc2)C1
InChIKey: VDDZVMNDYDIBSW-BONVTDFDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 248.3, ALogP 3.52, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1ccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)cc1
InChIKey: RMGJORABDQLHBA-LRDDRELGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.33, ALogP 3.69, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1C
InChIKey: VEZJXGPLGVQOJN-GTNSWQLSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 258.36, ALogP 4, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1ccc(C)c([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIKey: YPFCBGJYYLLPOD-YVEFUNNKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 258.36, ALogP 4, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1ccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)cc1C
InChIKey: UVPCEWQEXAICBZ-GTNSWQLSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 258.36, ALogP 4, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cc(C)cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIKey: ARSHYZUFZADJBR-GTNSWQLSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 258.36, ALogP 4, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: HESBGHOTSZPHDX-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 366.3, ALogP 5.42, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(F)c(F)c2)C1
InChIKey: PEOZPFKCSYWDCI-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.29, ALogP 3.66, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): Cc1cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)ccc1F
InChIKey: IAUHZKKVEQDPPP-QFYYESIMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.32, ALogP 3.83, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2cc(Cl)cc(Cl)c2)C1
InChIKey: OBWFVUMDLHLADO-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 299.2, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: SXHYCICJWKBOTK-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.2, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)ccc1Cl
InChIKey: BXBNKMPGOBWZGN-QFYYESIMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 278.78, ALogP 4.35, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: DHXALSJOFDCOHZ-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced inhibition of chemotaxis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.75, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): Cc1ccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c2ccccc12
InChIKey: KNFPLXZDADAUFR-RBZFPXEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.39, ALogP 4.85, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@H]1CC=C(C(=O)NS(C)(=O)=O)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: BFKIVHPBQAQULH-QFYYESIMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 5406 nM (pChEMBL 5.269999980926514)
Descriptors: MW 376.31, ALogP 3.68, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): C[C@H]1CC=C(C(=O)NS(=O)(=O)C(F)(F)F)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: MIDQNHGZCIZOJN-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 6605 nM (pChEMBL 5.179999828338623)
Descriptors: MW 430.27, ALogP 4.57, HBA 3, HBD 1, PSA 63.24, QED 0.76
Compound (SMILES): C[C@H]1CC=C(C(=O)NS(=O)(=O)c2ccccc2)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: ZCYPSNCVWKKHOS-QKKBWIMNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.38, ALogP 5.11, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): C[C@@]1(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](CO)CC=C1C(=O)O
InChIKey: LWFXCIFAQQWLGU-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.75, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): CC(C)(C)OC[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: ZETBTORGEBHQKV-BUXKBTBVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 6151 nM (pChEMBL 5.210000038146973)
Descriptors: MW 404.86, ALogP 5.85, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): C[C@@H]1CC=C(C(=O)O)[C@@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: SXHYCICJWKBOTK-RFAUZJTJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 5779 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.2, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@@H]1CC=C(C(=O)O)[C@@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: DHXALSJOFDCOHZ-RFAUZJTJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.75, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCC2)c1cc2ccccc2o1
InChIKey: YXINUXBSKDTHDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.55, ALogP 5.87, HBA 4, HBD 2, PSA 67.16, QED 0.33
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2o1
InChIKey: WDVUURYAZSPAGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 441.58, ALogP 6.26, HBA 4, HBD 2, PSA 67.16, QED 0.3
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCCC2)c1cc2ccccc2o1
InChIKey: OPDNPGNAIOMGJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 455.6, ALogP 6.65, HBA 4, HBD 2, PSA 67.16, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCC4)oc12
InChIKey: HDTGPJNBSTWCLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.57, ALogP 5.88, HBA 5, HBD 2, PSA 76.39, QED 0.29
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: WWRDYDFXVYAZAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 76.39, QED 0.27
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIKey: CSYZWGXEWCKTGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.63, ALogP 6.66, HBA 5, HBD 2, PSA 76.39, QED 0.19
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCC2)c1cc2ccccc2o1
InChIKey: ALUMRCODWIMCFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.58, ALogP 6.26, HBA 4, HBD 2, PSA 67.16, QED 0.28
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2o1
InChIKey: MXWGOVLVJYDLRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 455.6, ALogP 6.65, HBA 4, HBD 2, PSA 67.16, QED 0.26
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCCC2)c1cc2ccccc2o1
InChIKey: VXLRZAXUUZPXJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 469.63, ALogP 7.04, HBA 4, HBD 2, PSA 67.16, QED 0.19
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCC4)oc12
InChIKey: QDAPDSXKSIWXRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 76.39, QED 0.25
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: DVCKLXBGJWQNDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 485.63, ALogP 6.66, HBA 5, HBD 2, PSA 76.39, QED 0.23
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIKey: PDDLTJWNLVDOPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.66, ALogP 7.05, HBA 5, HBD 2, PSA 76.39, QED 0.17
Compound (SMILES): c1ccc2oc(CNCCCCCCNc3c4c(nc5ccccc35)CCC4)cc2c1
InChIKey: BFCQNBAYDZOIHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.57, ALogP 6.23, HBA 4, HBD 2, PSA 50.09, QED 0.3
Compound (SMILES): COc1cccc2cc(CNCCCCCCNc3c4c(nc5ccccc35)CCC4)oc12
InChIKey: PSNSGINHHWVVMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.59, ALogP 6.24, HBA 5, HBD 2, PSA 59.32, QED 0.27
Compound (SMILES): COc1cccc2cc(CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: CADLESQJTZFGIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.62, ALogP 6.63, HBA 5, HBD 2, PSA 59.32, QED 0.25
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCC4)cc2c1
InChIKey: CPIMBZDXMLRJFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 427.59, ALogP 6.62, HBA 4, HBD 2, PSA 50.09, QED 0.26
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 441.62, ALogP 7.01, HBA 4, HBD 2, PSA 50.09, QED 0.25
Compound (SMILES): COc1cccc2cc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIKey: VHCQVFSYGHOPKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.67, ALogP 7.41, HBA 5, HBD 2, PSA 59.32, QED 0.16
Compound (SMILES): c1ccc2oc(CN(CCCCCCNc3c4c(nc5ccccc35)CCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: BWWUAZJYGRIHDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 543.71, ALogP 8.89, HBA 5, HBD 1, PSA 54.44, QED 0.16
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: TYNDGSBNGKLNDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7495 nM (pChEMBL 5.119999885559082)
Descriptors: MW 603.76, ALogP 8.91, HBA 7, HBD 1, PSA 72.9, QED 0.12
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: QSCSHQVZPPAOCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 617.79, ALogP 9.3, HBA 7, HBD 1, PSA 72.9, QED 0.12
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: LIIAZSOASJOPIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 631.82, ALogP 9.69, HBA 7, HBD 1, PSA 72.9, QED 0.09
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: MJILJJIYWSPFOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 557.74, ALogP 9.28, HBA 5, HBD 1, PSA 54.44, QED 0.14
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: TWJOHEVVRIJHJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 571.77, ALogP 9.67, HBA 5, HBD 1, PSA 54.44, QED 0.14
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: OSNBHPQSXCZVRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 585.79, ALogP 10.06, HBA 5, HBD 1, PSA 54.44, QED 0.11
Compound (SMILES): COc1cccc2cc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: WAYXSSGTGMIORU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 645.84, ALogP 10.08, HBA 7, HBD 1, PSA 72.9, QED 0.09
Compound (SMILES): Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): NC1=NC(c2ccc(F)cc2)NC(=O)N1
InChIKey: IIPYBCQHBOPOGK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using M-2420 as substrate preincubated for 1 hr followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 208.2, ALogP 0.45, HBA 3, HBD 3, PSA 79.51, QED 0.63
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2cn(Cc3ccccc3)nc12
InChIKey: AYFSGYVOPNRSTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cc1nc2cn(Cc3ccccc3)nc2c(=O)[nH]1
InChIKey: XVYFMRVBLCIOFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 240.27, ALogP 1.48, HBA 4, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): Cc1nc2cn(-c3ccccc3F)nc2c(=O)[nH]1
InChIKey: VBMOGROKBWHCPL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 244.23, ALogP 1.56, HBA 4, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): O=c1[nH]c(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: NXHVWKIBBMWVKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 294.34, ALogP 2.84, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): COc1ccc(-n2cc3nc(-c4cccs4)[nH]c(=O)c3n2)cc1
InChIKey: LOTZSGUZXZBKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 324.37, ALogP 2.85, HBA 6, HBD 1, PSA 72.8, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc3cn(-c4ccccc4)nc3c(=O)[nH]2)o1
InChIKey: NJNILLUPVYYOGU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.3, ALogP 2.68, HBA 5, HBD 1, PSA 76.71, QED 0.62
Compound (SMILES): Cc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: MNMYLTFICSFJBN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 227.23, ALogP 0.81, HBA 5, HBD 1, PSA 76.46, QED 0.67
Compound (SMILES): Nc1nc(-c2ccccc2)nc2cn(Cc3ccccc3)nc12
InChIKey: JUMNPIKDLASLQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 at human A2A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: DLFOUKNDBOEXSY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 317.35, ALogP 3.07, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: XXEHHKXNADFXES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 at human A2A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 293.36, ALogP 3.13, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1nc(Cc2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: GGFFHVCJJXLYQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.38, ALogP 3.05, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): COc1ccc(-n2cc3nc(-c4cccs4)nc(N)c3n2)cc1
InChIKey: OKJDJHRRXCHARS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 323.38, ALogP 3.13, HBA 7, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N)c3nn(-c4ccc(OC)cc4)cc3n2)cc1
InChIKey: FYWLZJVPQYXXLQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.38, ALogP 3.08, HBA 7, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: FKEBEXVQWDFWGE-FNORWQNLSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(O)c1O)c1ccc(O)c(O)c1
InChIKey: QENHCGOIAKHROP-GQCTYLIASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)c1ccc(O)c(O)c1
InChIKey: OXCKHDOEYCZATG-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1
InChIKey: SEMBCPRCSPYENM-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: UXBWOIQNLSJBJI-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 304.25, ALogP 1.82, HBA 7, HBD 6, PSA 138.45, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCCCCCCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: TUTYRGLARGACLY-YYRQVMAYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin)
Measurement: Kd = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1398.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: IDEHDJHJPGZWHY-RWWVPEPWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 2210.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NICQZKVYLYSFIC-KQAFBTIKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Kd = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1520.76
Compound (SMILES): CC(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: KPPOPZJIJJYZDH-ITDLYESQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL-BH3 domain (unknown origin) interaction
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1747.08
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: YVEYHCMGKDKZQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.45, ALogP 4.72, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F
InChIKey: ZKYCXNSABHUSTB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 393.41, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: DTDVWKGRISYBCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 389.45, ALogP 4.72, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F
InChIKey: DBZGLYISDWPRLU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 393.41, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F
InChIKey: LTBMQCMWNYCNAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 444.41, ALogP 4.83, HBA 4, HBD 3, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: PVLPFPFCFAXNQK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F
InChIKey: QFAGCPOLDCDEAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 444.41, ALogP 4.83, HBA 4, HBD 3, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-c2cccc(Cl)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: DXYJMRZBGKPPML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 1 hr by HTRF assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 394.86, ALogP 5.28, HBA 3, HBD 2, PSA 79.29, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)nc2cn(-c3ccccc3)nc12
InChIKey: VODHKSMILPNXHY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 303.33, ALogP 2.77, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): Cc1nc(N)c2nn(-c3ccccc3)nc2n1
InChIKey: DWPZGORPGUVEOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 226.24, ALogP 1.1, HBA 6, HBD 1, PSA 82.51, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(Cc3ccccc3)nc12)c1ccccc1
InChIKey: UIHVIJCQQPTJLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.46, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)nc2cn(Cc3ccccc3)nc12
InChIKey: HOHXYGPGGGWJOT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.49, ALogP 4.72, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1cccs1
InChIKey: VCQDZBBQNJKXHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 397.46, ALogP 4.8, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: LFCBEJQCVFVGBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 397.46, ALogP 4.8, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: YGPGBSCVCVIVGO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 427.49, ALogP 4.8, HBA 7, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: PMZQWTKPBDGCHO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 411.49, ALogP 4.73, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccco1
InChIKey: YEICTKKFFRIURH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.42, ALogP 4.39, HBA 7, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1cccs1
InChIKey: QQCKOEVQNPLGAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.49, ALogP 4.86, HBA 7, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1cccnc1
InChIKey: DAGXJYRYKMTHGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.45, ALogP 4.19, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccncc1
InChIKey: QWKYIMRQSGMPPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 398.45, ALogP 4.19, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccccc3)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: BDSWIUDQNNXKFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: GSEGJZFOTNWVGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 451.49, ALogP 4.75, HBA 7, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccncc3)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: MHACINSCPZTLKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 422.45, ALogP 4.14, HBA 7, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): O=C(c1ccco1)N(C(=O)c1ccco1)c1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: PJRZFTAEAPSVMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.49, ALogP 5.22, HBA 9, HBD 0, PSA 107.26, QED 0.31
Compound (SMILES): CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WROMENMJKIPTLM-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.53, ALogP 3.53, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: CCIDLBHSCWPXJB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.37, ALogP 1.53, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)NO
InChIKey: ATZPVLVGDZFBHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 2.63, HBA 7, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): O=C(N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HQCMGHWOKKWJEP-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.46, ALogP 2.77, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1
InChIKey: GAQIUZBEKIRYHD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.25, ALogP 1.35, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JEFYLCAEXSESND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.49, ALogP 2.09, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): O=C(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: IDAMUBBXWPKKDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.36, ALogP 4.13, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Cc1ncc2n1C(CC(O)C1CCCCC1)c1ccccc1-2
InChIKey: NKEKHLVRQVRHMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 4.09, HBA 3, HBD 1, PSA 38.05, QED 0.93