lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: YDCZGNDUNVJAGP-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.57, ALogP 3.88, HBA 4, HBD 4, PSA 90.46, QED 0.36
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C(C)C)c(C)c1
InChIKey: JYGYIGUBUHBJFP-GMAHTHKFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.54, ALogP 3.34, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CC(C)C)c(C)c1
InChIKey: LPIODVFRQMCPON-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.57, ALogP 3.73, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CC(C)(C)C)c(C)c1
InChIKey: YCUHQJACMJJULF-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.6, ALogP 4.12, HBA 4, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)c2ccccc2)c(C)c1
InChIKey: ZBIJSTZDZCPBBF-AHWVRZQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.56, ALogP 4.06, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)Cc2ccccc2)c(C)c1
InChIKey: KKOODUKOFYPLGL-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 527.59, ALogP 3.93, HBA 4, HBD 4, PSA 90.46, QED 0.3
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(C)(C)O)c(C)c1
InChIKey: JYRROHIQIKHBEN-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.53, ALogP 2.68, HBA 5, HBD 5, PSA 116.48, QED 0.35
Compound (SMILES): CC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: LFZWWLFAIWGSPY-SFTDATJTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.53, ALogP 2.68, HBA 5, HBD 5, PSA 116.48, QED 0.34
Compound (SMILES): CCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: ZDOFYNXQSVARQS-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 508.59, ALogP 3.46, HBA 5, HBD 5, PSA 116.48, QED 0.3
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: REYPFIVSWQHOLV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 494.56, ALogP 3.07, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: REYPFIVSWQHOLV-FCHUYYIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.56, ALogP 3.07, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCCC(O)(CCC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: IEKFJRZGMAANOH-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.64, ALogP 4.24, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C2(O)CCCC2)c(C)c1
InChIKey: QFLAMIXVPDNZNV-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.57, ALogP 3.21, HBA 5, HBD 5, PSA 116.48, QED 0.34
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIKey: DNHMKZCXTMRBSW-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 594.68, ALogP 4.83, HBA 6, HBD 5, PSA 128.79, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC
InChIKey: HLLTZMHIGBVYGQ-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 551.61, ALogP 3.24, HBA 5, HBD 6, PSA 131.59, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NCC
InChIKey: WMOYUNWNZFLZJG-ZEQRLZLVSA-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 chemotaxis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 565.64, ALogP 3.63, HBA 5, HBD 6, PSA 131.59, QED 0.22
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: ACFBGSHYQKWEDV-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 579.66, ALogP 4.02, HBA 5, HBD 6, PSA 131.59, QED 0.21
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
InChIKey: JTCVGERMLBNBMZ-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.65, ALogP 3.73, HBA 5, HBD 5, PSA 122.8, QED 0.26
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCCC1
InChIKey: NYAVJXWOIUBMDR-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 591.67, ALogP 4.12, HBA 5, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCOCC1
InChIKey: DAYLSQDBRZBIHR-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 607.67, ALogP 3.35, HBA 6, HBD 5, PSA 132.03, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCNCC1
InChIKey: BJPIQCPLYKIQGT-UIOOFZCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 606.69, ALogP 2.92, HBA 6, HBD 6, PSA 134.83, QED 0.22
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)C
InChIKey: NBZMSIJGWKARLR-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 536.64, ALogP 4.31, HBA 5, HBD 5, PSA 102.49, QED 0.26
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(C)(C)C
InChIKey: USMGPXSMSPNEMF-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 550.67, ALogP 4.7, HBA 5, HBD 5, PSA 102.49, QED 0.26
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NCc1ccccc1
InChIKey: KKJFYXKHSCMEHR-VMPREFPWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 584.68, ALogP 5.1, HBA 5, HBD 5, PSA 102.49, QED 0.18
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNc1n[nH]c2ccc(C(F)(F)F)cc12
InChIKey: UEHKODKHLIDMNG-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.56, ALogP 4.05, HBA 5, HBD 5, PSA 102.07, QED 0.28
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1
InChIKey: NAXALRVAGKOJOY-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 494.56, ALogP 3.07, HBA 5, HBD 5, PSA 116.48, QED 0.31
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CEIILCAEYUCRNV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.54, ALogP 4.09, HBA 4, HBD 4, PSA 90.46, QED 0.37
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1N
InChIKey: VTLNGZKHOLXDFI-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.56, ALogP 3.67, HBA 5, HBD 5, PSA 116.48, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIKey: ZRKOLIPSTDIWMQ-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 594.68, ALogP 5.43, HBA 6, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(N)cc(C(F)(F)F)c1
InChIKey: WUKMKDNVSITAED-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 494.56, ALogP 3.67, HBA 5, HBD 5, PSA 116.48, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NC)cc(C(F)(F)F)c1
InChIKey: YGOCSXYXTZRMLB-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.59, ALogP 4.13, HBA 5, HBD 5, PSA 102.49, QED 0.28
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NCC)cc(C(F)(F)F)c1
InChIKey: TUIOBZDXJNENJB-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 522.61, ALogP 4.52, HBA 5, HBD 5, PSA 102.49, QED 0.25
Compound (SMILES): CCCNc1cc(NC(=O)CC(=O)N[C@@H](CNCc2ccc(C)cc2C)[C@@H](O)CCC)cc(C(F)(F)F)c1
InChIKey: UOFYTAHGOBRHBC-DQEYMECFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.64, ALogP 4.91, HBA 5, HBD 5, PSA 102.49, QED 0.22
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc(C)cc3O)o2)c1
InChIKey: BHRLIDKUADGDQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse wild type PI3Kalpha expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 1, PSA 68.38, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)c(O)c1
InChIKey: PEAJWCWLCZSBMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse wild type PI3Kalpha expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 54930 nM (pChEMBL 4.260000228881836)
Descriptors: MW 343.36, ALogP 3.95, HBA 7, HBD 1, PSA 102.29, QED 0.42
Compound (SMILES): O=c1c2ccccc2sc2cc(O)cc(O)c12
InChIKey: TVQVSLHCXYDJAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 244.27, ALogP 2.83, HBA 4, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC(C)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: ZKTHVCNGEPTNPA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.46, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): C=CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: BUCKBBWDNNWXMP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 0.972 nM (pChEMBL 9.010000228881836)
Descriptors: MW 361.45, ALogP 3.35, HBA 4, HBD 2, PSA 57.5, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2ccccc2)CC3)cc1
InChIKey: FVDLSLVXMKRWCG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): COc1cccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)c1
InChIKey: UBEMSRXBHVFOPY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 441.53, ALogP 4.38, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): COc1ccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)cc1
InChIKey: LWEJQWKYQBTESX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.53, ALogP 4.38, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2ccncc2)CC3)cc1
InChIKey: KAMKDRYMMRSNMW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 0.582 nM (pChEMBL 9.229999542236328)
Descriptors: MW 412.49, ALogP 3.76, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): NC(=O)CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: XMGCUYASPMBGEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 0.459 nM (pChEMBL 9.34000015258789)
Descriptors: MW 392.46, ALogP 2.04, HBA 5, HBD 3, PSA 100.59, QED 0.44
Compound (SMILES): NC(=O)CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: WEEHIWSMGLAONR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 0.799 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.43, ALogP 1.65, HBA 5, HBD 3, PSA 100.59, QED 0.46
Compound (SMILES): NC(=O)CCCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: YXVLIVOYJOSCJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 406.49, ALogP 2.43, HBA 5, HBD 3, PSA 100.59, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCNC3)cc1
InChIKey: PFWXMUCRDDIYGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 321.38, ALogP 2.45, HBA 4, HBD 3, PSA 66.29, QED 0.51
Compound (SMILES): CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: JVELXRPQMVXDDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1
InChIKey: JRTPVXBTIBXZAF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 0.872 nM (pChEMBL 9.0600004196167)
Descriptors: MW 411.51, ALogP 4.37, HBA 4, HBD 2, PSA 57.5, QED 0.38
Compound (SMILES): Cc1ccc(O)c(C)c1OCC(C)N
InChIKey: LBHCZYGJQAXJSW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of human full-length NaV1.5 expressed in HEK293 cells co-transfected with pCD8-IRES-hbeta1 assessed as 10 Hz of use-dependent-induced channel current at -120 mV holding potential after 36 to 72 hrs by patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 195.26, ALogP 1.74, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): CN(CC(=O)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
InChIKey: VJBKRSCZUMERCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 537.62, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): CN(CC(=O)N[C@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
InChIKey: VJBKRSCZUMERCR-GDLZYMKVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.62, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): CN(CC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
InChIKey: VJBKRSCZUMERCR-LJAQVGFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 537.62, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(CCCC(=O)c1cccs1)NC(CNc1ccc(Oc2ccccc2)cc1)COCc1ccccc1
InChIKey: DAESIMAUDKMISD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.67, ALogP 6.71, HBA 6, HBD 2, PSA 76.66, QED 0.17
Compound (SMILES): O=C(NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC1
InChIKey: MCKYDERIYVXFCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 430.5, ALogP 4.53, HBA 4, HBD 2, PSA 76.66, QED 0.5
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1cnc[nH]1
InChIKey: MZEOZQZZDLOJIP-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 4.16, HBA 5, HBD 3, PSA 105.34, QED 0.33
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OTVCDROFRMXUDM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.53, ALogP 4.08, HBA 5, HBD 3, PSA 105.34, QED 0.31
Compound (SMILES): Cn1cnc(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIKey: OALTUMUBOKHWKZ-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.56, ALogP 4.1, HBA 6, HBD 2, PSA 94.48, QED 0.33
Compound (SMILES): O=C(Cc1cc(Cl)ccc1Cl)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KVHPPXUJQWDHHM-NDEPHWFRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.45, ALogP 6.67, HBA 4, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1F)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PUUALLLILKGYGE-NDEPHWFRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.55, ALogP 5.5, HBA 4, HBD 2, PSA 76.66, QED 0.29
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIKey: AUYKBXGQIZMSTC-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MWFYBAMREXCQRG-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: KWUKTAUWECUKKS-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIKey: SOUAEJKSAIJWNB-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WHRWTQQPTZHXRY-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.52, ALogP 4.22, HBA 5, HBD 3, PSA 105.34, QED 0.29
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OC2CCCCC2)cc1
InChIKey: HXARCIBZLWXGCT-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.58, ALogP 4, HBA 5, HBD 3, PSA 105.34, QED 0.39
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: FWROUNIYANAOQD-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.56, ALogP 3.87, HBA 5, HBD 3, PSA 105.34, QED 0.28
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc2oc3ccccc3c2c1
InChIKey: YUCVFUCHWNVCKK-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 4.19, HBA 5, HBD 3, PSA 109.25, QED 0.3
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: DKGSDPRVKABEPA-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.88, HBA 4, HBD 3, PSA 96.11, QED 0.31
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: KCLPRNBVOOPOFQ-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 469.55, ALogP 4.04, HBA 5, HBD 4, PSA 108.14, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: NIYFFTCAYUPOPD-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.96, HBA 4, HBD 3, PSA 96.11, QED 0.34
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: RVSXETPIEKDALH-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.56, ALogP 4.89, HBA 4, HBD 3, PSA 96.11, QED 0.29
Compound (SMILES): C[C@H](NC(=O)Cc1cnc[nH]1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MAFFOFLXTKCIIH-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.85, ALogP 3.54, HBA 4, HBD 3, PSA 96.11, QED 0.57
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: SAHRVWMBWCPLGU-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 474.95, ALogP 4.76, HBA 4, HBD 3, PSA 96.11, QED 0.33
Compound (SMILES): CN(C(=O)Cc1cnc[nH]1)[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BMHSCBQREOFXHI-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 484.56, ALogP 4.43, HBA 5, HBD 2, PSA 96.55, QED 0.33
Compound (SMILES): CN(C(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cnc[nH]1)c1ccc(Oc2ccccc2)cc1
InChIKey: VNRBRCCWBNWCNX-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 8281 nM (pChEMBL 5.079999923706055)
Descriptors: MW 484.56, ALogP 4.11, HBA 5, HBD 2, PSA 96.55, QED 0.33
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)c1nc2cc(Oc3ccc(F)cc3)ccc2[nH]1
InChIKey: UMQPSIJUDQZAGS-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.52, ALogP 4.83, HBA 5, HBD 3, PSA 104.92, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Cc1cnc[nH]1
InChIKey: KLPVZJKUPNMUTE-MHZLTWQESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.57, ALogP 4.24, HBA 5, HBD 2, PSA 90.56, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: DHHGEOKAXUKQCM-ZBLYBZFDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.56, ALogP 4.98, HBA 4, HBD 2, PSA 87.32, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: KKOSHWJEFBAPQK-IBVKSMDESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.53, ALogP 4.91, HBA 4, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cn1cncn1
InChIKey: BWFDBTQUSYQXHN-NLFFAJNJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 485.52, ALogP 4.23, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1
InChIKey: PLUJPPMSHJDKIV-RLWLMLJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 499.55, ALogP 4.31, HBA 6, HBD 1, PSA 89.35, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-IBVKSMDESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-FNZWTVRRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced cAMP response after 90 mins by spectrophotometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)Oc1ccccc1
InChIKey: XJJWAAUEPPMZAF-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 616.76, ALogP 4.05, HBA 6, HBD 2, PSA 114.53, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: PBUPPCADLYJEBN-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 684.67, ALogP 5.39, HBA 5, HBD 3, PSA 117.33, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: PLLMMGZUUVZIQQ-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 684.67, ALogP 5.39, HBA 5, HBD 3, PSA 117.33, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: UMEJHAKQJWHBGO-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 633.77, ALogP 4.22, HBA 5, HBD 3, PSA 117.33, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: WQUYPYLNEWHEQN-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 650.22, ALogP 4.74, HBA 5, HBD 3, PSA 117.33, QED 0.4
Compound (SMILES): O=C(C[C@H](Nc1cc(Cl)ncn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: JXWXGOJNYYAPHJ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 609.18, ALogP 3.82, HBA 7, HBD 2, PSA 114.01, QED 0.46
Compound (SMILES): O=C(C[C@H](Nc1ccncn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: HBQDMNWZCXPWMC-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.73, ALogP 3.16, HBA 7, HBD 2, PSA 114.01, QED 0.52
Compound (SMILES): O=C(C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: GPCYKDRGWZBQPR-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 652.2, ALogP 4.93, HBA 7, HBD 2, PSA 131.37, QED 0.31
Compound (SMILES): O=C(C[C@H](Nc1nc(Cl)nc2[nH]ncc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: HJEUHGRWMSSEQS-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 649.2, ALogP 3.69, HBA 8, HBD 3, PSA 142.69, QED 0.33
Compound (SMILES): Cc1nc(N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)nc(N)c1[N+](=O)[O-]
InChIKey: UFUJOVPUOUSFQQ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 648.77, ALogP 2.96, HBA 10, HBD 3, PSA 183.17, QED 0.28
Compound (SMILES): Cc1nc(N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)nc2nn[nH]c12
InChIKey: MBFCRDYWDVDSTF-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 629.77, ALogP 2.74, HBA 9, HBD 3, PSA 155.58, QED 0.36
Compound (SMILES): O=C(C[C@H](Nc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ANADBRAXSNZKAI-YTTGMZPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 611.79, ALogP 4.85, HBA 5, HBD 3, PSA 104.02, QED 0.35
Compound (SMILES): O=C(C[C@H](Nc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: SEERNRBNLSYARJ-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.78, ALogP 4.25, HBA 6, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): O=C(C[C@H](Nc1cccc2ncccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: WQYLVHDJIHVFJA-XIFFEERXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 623.8, ALogP 4.92, HBA 6, HBD 2, PSA 101.12, QED 0.39
Compound (SMILES): O=C(C[C@H](Nc1ccc(Br)c2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FALQGTMYJQEIRK-UMSFTDKQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 701.71, ALogP 6.29, HBA 5, HBD 2, PSA 88.23, QED 0.3
Compound (SMILES): O=C(C[C@H](Nc1cccc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FYHOAXUGVKLSBG-UMSFTDKQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 622.81, ALogP 5.53, HBA 5, HBD 2, PSA 88.23, QED 0.36
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HTIZDEJHFFKNFM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 612.78, ALogP 4.98, HBA 6, HBD 2, PSA 110.87, QED 0.41
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: BIXIUWBEHSVRHZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 625.82, ALogP 4.94, HBA 5, HBD 2, PSA 104.88, QED 0.39
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: JEMFIEOMEUZLBA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 643.81, ALogP 5.07, HBA 5, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: VNEIOMNDWZJGGI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 611.79, ALogP 4.55, HBA 5, HBD 3, PSA 113.67, QED 0.38
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: ZSBCPISKGMREAX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 637.83, ALogP 4.92, HBA 6, HBD 2, PSA 110.33, QED 0.29
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: LXIFAYJFJACLAX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 622.81, ALogP 5.14, HBA 5, HBD 2, PSA 105.4, QED 0.3
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12
InChIKey: SOQUHMYZFBIDNN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 600.72, ALogP 3.82, HBA 6, HBD 2, PSA 120.1, QED 0.44