lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WEUHRFYGJAXWHK-CWZUQRNKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 743.9, ALogP 3.7, HBA 7, HBD 6, PSA 192.03, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: BVHZVYIIPTXTNA-KAVNOODHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 709.89, ALogP 3.5, HBA 7, HBD 6, PSA 192.03, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZURCEKOHHFMXQZ-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 751.97, ALogP 4.53, HBA 7, HBD 6, PSA 192.03, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WBXGSGMJTJHNSS-WWBXDGBDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 796.02, ALogP 4.68, HBA 8, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): COc1cc(OC)c(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1OC
InChIKey: OBIUGMGQVQMVSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 21770 nM (pChEMBL 4.659999847412109)
Descriptors: MW 394.42, ALogP 4.67, HBA 6, HBD 0, PSA 67.13, QED 0.64
Compound (SMILES): COc1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1OC
InChIKey: BRFOUIGDZGRCOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.4, ALogP 4.66, HBA 5, HBD 0, PSA 57.9, QED 0.68
Compound (SMILES): CCOc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: CTWBSLRVLSAVNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 312.35, ALogP 3.51, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: SRRLOQHEJFRTFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 312.35, ALogP 3.51, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCOc1cc(-c2nn3c(-c4ccco4)nnc3s2)cc(OCC)c1OCC
InChIKey: ZQQLXHPUSREFDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 400.46, ALogP 4.31, HBA 9, HBD 0, PSA 83.91, QED 0.44
Compound (SMILES): C=CCOc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: PJCUBXOKJWTVFM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.37, ALogP 3.68, HBA 7, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): C=CCOc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: BEFQOPUQNLMBPG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 324.37, ALogP 3.68, HBA 7, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): c1coc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1
InChIKey: GDFZGGNCDXROFT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 308.32, ALogP 3.86, HBA 7, HBD 0, PSA 69.36, QED 0.5
Compound (SMILES): c1coc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)c1
InChIKey: YKZDHLPJIKLMDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 312.31, ALogP 2.84, HBA 8, HBD 0, PSA 74.68, QED 0.57
Compound (SMILES): c1coc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)c1
InChIKey: NGEFASLAUPMAAQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 326.34, ALogP 2.88, HBA 8, HBD 0, PSA 74.68, QED 0.56
Compound (SMILES): c1coc(-c2nnc3sc(C4COc5ccccc5O4)nn23)c1
InChIKey: ITNIWKSQYYBEAH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.34, ALogP 2.96, HBA 8, HBD 0, PSA 74.68, QED 0.56
Compound (SMILES): c1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: INJPVIQUCFWNOM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 282.33, ALogP 3.04, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CCC(c1ccccc1)c1nn2c(-c3ccco3)nnc2s1
InChIKey: XMVZMOJGOZKSTL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 310.38, ALogP 3.99, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: LTNSOHNRVUKANU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 316.77, ALogP 3.69, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): COc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: LMLVPIOOKYXAMT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 312.35, ALogP 3.05, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1OC
InChIKey: IUMUPGNUTAOGFH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 342.38, ALogP 3.05, HBA 8, HBD 0, PSA 74.68, QED 0.55
Compound (SMILES): c1coc(-c2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)c1
InChIKey: LPXMFEVALVGOOE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.36, ALogP 2.81, HBA 8, HBD 0, PSA 74.68, QED 0.57
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: ATRSVMPMMOTGQZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 296.36, ALogP 3.23, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CC(Oc1ccccc1)c1nn2c(-c3ccco3)nnc2s1
InChIKey: LAZCLAKLZYHUQH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.35, ALogP 3.59, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCC(Oc1ccccc1)c1nn2c(-c3ccco3)nnc2s1
InChIKey: ZSEVRXPAHPGCMP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.98, HBA 7, HBD 0, PSA 65.45, QED 0.55
Compound (SMILES): Cc1cccc(OCc2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: PLXKIQXLRIHDCY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 312.35, ALogP 3.33, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): Cc1ccccc1OCc1nn2c(-c3ccco3)nnc2s1
InChIKey: DUYYIEZEUZCLIF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 312.35, ALogP 3.33, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1C
InChIKey: LJBLEIOKBIKQHL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 326.38, ALogP 3.64, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): COc1cccc(OCc2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: YYWZZCQXUNIIJX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 328.35, ALogP 3.03, HBA 8, HBD 0, PSA 74.68, QED 0.56
Compound (SMILES): COc1ccccc1OCc1nn2c(-c3ccco3)nnc2s1
InChIKey: DRBDWOJRJAALJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 328.35, ALogP 3.03, HBA 8, HBD 0, PSA 74.68, QED 0.56
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIKey: USTGGVSHGSCRNI-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.46, ALogP 3.54, HBA 5, HBD 3, PSA 119.08, QED 0.34
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FYVWSBKWIJEMKU-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 781.99, ALogP 4.3, HBA 8, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OPVJUQYOSQIKAW-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 792.03, ALogP 5.45, HBA 7, HBD 6, PSA 192.03, QED 0.1
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ADNHGJNYRGURLT-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 820.43, ALogP 5.38, HBA 7, HBD 6, PSA 192.03, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QVULXCXSQLREIV-LVZHEHNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 858.09, ALogP 5.9, HBA 8, HBD 6, PSA 201.26, QED 0.08
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WUEUSIZSEGWDFF-QRBPUMSVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 825.02, ALogP 5.21, HBA 7, HBD 7, PSA 207.82, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JOBIBJOXOKTXHP-QRBPUMSVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 853.03, ALogP 4.72, HBA 9, HBD 6, PSA 214.03, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JSPRJMDZRMAUMO-HJRBIJKLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 925.14, ALogP 6.46, HBA 10, HBD 6, PSA 223.26, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KSOYJUORDCGNMH-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 890.09, ALogP 5.95, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VYZYDTYKDXCTRT-PAISCNLLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 766.98, ALogP 3.61, HBA 8, HBD 7, PSA 218.05, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)C1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WYLIJSCLKYCRCO-LQLYUYJQSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 877.14, ALogP 5.35, HBA 8, HBD 7, PSA 221.13, QED 0.07
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PXSWHFRJKJLKJW-LQLYUYJQSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 871.09, ALogP 5.08, HBA 8, HBD 7, PSA 221.13, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HKHFJNKEXZXQBU-ZPZOKNLESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 737.94, ALogP 4.14, HBA 7, HBD 6, PSA 192.03, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RBYLLICPZVBYET-PAISCNLLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 751.97, ALogP 4.53, HBA 7, HBD 6, PSA 192.03, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LLQUJFOHPJLEKS-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 792.03, ALogP 5.45, HBA 7, HBD 6, PSA 192.03, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MAHAGRDREWAMLL-MPJBSJSCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 770.01, ALogP 4.23, HBA 8, HBD 6, PSA 192.03, QED 0.11
Compound (SMILES): CCOc1ccccc1OCc1nn2c(-c3ccco3)nnc2s1
InChIKey: ZOOANLZPXBDKEN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 342.38, ALogP 3.42, HBA 8, HBD 0, PSA 74.68, QED 0.53
Compound (SMILES): c1ccc(CCCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: HPQMEPOUOZHAIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 310.38, ALogP 3.62, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): O=C(Nc1cc(NCc2cccs2)cc(C(F)(F)F)c1)c1cccs1
InChIKey: RRTAHZNWVCULQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 382.43, ALogP 5.69, HBA 4, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): O=C(Nc1cc(NCc2ccccc2)cc(C(F)(F)F)c1)c1cccs1
InChIKey: ASHUQWDHMIZJFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.4, ALogP 5.63, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): O=C(Nc1cc(NCCc2ccccc2)cc(C(F)(F)F)c1)c1cccs1
InChIKey: UVBNFRHQCIVIHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 390.43, ALogP 5.67, HBA 3, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): COC(=O)Nc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIKey: NXHKYBGXKCFXET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.31, ALogP 4.2, HBA 4, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): CCCN(CCC)c1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIKey: CKOFIJSHLRUTLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 370.44, ALogP 5.65, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)C(C)Nc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIKey: JJOTYXMTNZIMSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.41, ALogP 5.48, HBA 3, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CC(C)CNc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIKey: AQIGJCZBZXSONM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.39, ALogP 5.09, HBA 3, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCCNc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIKey: TZLVKUCIPMWSSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.36, ALogP 4.84, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(C)Nc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1
InChIKey: HJORVEMWTJKDDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 328.36, ALogP 4.84, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCCNc1cc(NC(=O)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: CSKJIIXTWHNKSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.33, ALogP 4.78, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCNc1cc(NC(=O)c2ccccn2)cc(C(F)(F)F)c1
InChIKey: SXHXTXXDXMVJIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 323.32, ALogP 4.17, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCCNc1cc(NC(=O)c2cccnc2)cc(C(F)(F)F)c1
InChIKey: BJZUYRRKPINCLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.32, ALogP 4.17, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCCNc1cc(NC(=O)c2ccncc2)cc(C(F)(F)F)c1
InChIKey: JFAQOFLDBXAXAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.32, ALogP 4.17, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCCNc1cc(NC(=O)c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIKey: FJEQNXSKGGBBDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.32, ALogP 4.92, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCCNc1cc(NC(=O)c2ccc(F)c(F)c2)cc(C(F)(F)F)c1
InChIKey: GKTBXBKXQXNSTC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.31, ALogP 5.06, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCCNc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: OOYSDFNECMAJEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.31, ALogP 5.06, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCCNc1cc(N)cc(C(F)(F)F)c1
InChIKey: HUKFUJQDKDXPRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 218.22, ALogP 3.11, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): CCNc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: DWZFXFKEACEOBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 344.28, ALogP 4.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(C)Nc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: HTFLIVOZSFVGEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.31, ALogP 5.06, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CCCN(C)c1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: KDKWYYITVHNVKM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 372.34, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCOc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: PDWWLZDXBCJAAF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 359.29, ALogP 5.02, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CCCNc1cc(C)cc(NC(=O)c2c(F)cccc2F)c1
InChIKey: SMINZQWEKSNLMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.34, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(F)cc2C)cc1
InChIKey: NUOBXQAPYLIWGR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(Cl)cc2C)cc1
InChIKey: NQRHYCHKCJXYEJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.82, ALogP 3.77, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(OC)cc2C)cc1
InChIKey: NNHBFMKUJCKZBD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.4, ALogP 3.12, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C#N)cc2C)cc1
InChIKey: QQYODCOLVLKDDQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 316.38, ALogP 2.98, HBA 4, HBD 1, PSA 79.19, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C(=O)O)cc2C)cc1
InChIKey: WXVOVPNOXACPAD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.38, ALogP 2.81, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): COC(=O)c1cc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1
InChIKey: CFXOOELIVVWHJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 2.9, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(CO)cc2C)cc1
InChIKey: WCDFNEUFUAEEGR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 2.61, HBA 4, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJRLXYVGODKDLM-QRNSNYTOSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.68, ALogP 4.67, HBA 4, HBD 4, PSA 80.92, QED 0.5
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQBVGGWSAXBLBE-BYJKJZODSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.65, ALogP 5.68, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BQMSKLCEWBSPPY-CGSQRZAOSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: APRTUYUNMHTWBF-REEZCCHISA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.65, ALogP 6.71, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1
InChIKey: PNUGCHCVDNISAD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 451.3, ALogP 2.97, HBA 7, HBD 1, PSA 85.95, QED 0.56
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
InChIKey: LIFCTIRUKQXXCV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 447.37, ALogP 3.83, HBA 6, HBD 1, PSA 76.72, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1
InChIKey: HKIZMJLDZKXRKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.39, ALogP 3.56, HBA 7, HBD 1, PSA 100.51, QED 0.45
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: WJGQBRYSRQIYNV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 497.37, ALogP 4.71, HBA 6, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cn1
InChIKey: BNRLEARACNMGQQ-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 463.82, ALogP 4.35, HBA 6, HBD 1, PSA 76.72, QED 0.43
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: WJGQBRYSRQIYNV-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 497.37, ALogP 4.71, HBA 6, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: NCEHACHJIXJSPD-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.37, ALogP 4.59, HBA 7, HBD 1, PSA 85.95, QED 0.36
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: IDUYJRXRDSPPRC-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 527.4, ALogP 4.63, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): CCCC/C=C/c1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: PDJASCSKSNEQFL-VOTSOKGWSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at 5-oxo-ETE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition by indo-1 staining-based spectrofluorometry
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 361.87, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.62
Compound (SMILES): CCCC/C=C\c1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: PDJASCSKSNEQFL-SREVYHEPSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at 5-oxo-ETE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition by indo-1 staining-based spectrofluorometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 361.87, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.62
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: IOULYQQBZJCLAE-UWVGGRQHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
Measurement: Ki = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 361.35, ALogP -0.64, HBA 5, HBD 6, PSA 182.13, QED 0.25
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZUZUSCXGJHXEMB-WXAVEZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.53, ALogP 1.81, HBA 9, HBD 4, PSA 125.55, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(C2CC2Nc2nc(C#Cc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: TTXMOOYRXUIHGJ-WXAVEZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human A3AR
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 528.53, ALogP 1.71, HBA 11, HBD 4, PSA 168.69, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KGGCZDIZKJMFPX-MXKWNSRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human A2aAR expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.43, ALogP -0.16, HBA 8, HBD 4, PSA 139.18, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: IMYNAQJHTDJXRP-FPIFLDGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 520.59, ALogP 2.22, HBA 8, HBD 4, PSA 125.19, QED 0.3