lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(C#N)c2)cc1
InChIKey: WOIUQVLDFSAARL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.36, ALogP 3.69, HBA 4, HBD 1, PSA 79.55, QED 0.8
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: HJUDQZIPFAACBK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.35, ALogP 3.73, HBA 5, HBD 1, PSA 98.9, QED 0.55
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: LLXJMDVUYUVECV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.8, ALogP 4.47, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHBHQFDEPQQVCZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 368.35, ALogP 4.84, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCC2CCCCC2)cc1
InChIKey: HLZBFPAQQMOWQD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.4, ALogP 4.2, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccnc2C)cc1
InChIKey: LJYPYDPYCQFUMY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 315.37, ALogP 3.52, HBA 4, HBD 1, PSA 68.65, QED 0.81
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cc(C)nn2C)cc1
InChIKey: VLHKHZQZPUFOHZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 318.37, ALogP 2.86, HBA 5, HBD 1, PSA 73.58, QED 0.81
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(F)c3ccccc23)cc1
InChIKey: KCFOERATBKMTCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.4, ALogP 5.11, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: YMCISQCSUVYNED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.27, ALogP 5.17, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): CCOC(CC(=O)O)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FMXCAZLOPQQWRQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.22, ALogP 5.34, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CCOC(CC(=O)O)c1ccc(Oc2ccc(Cl)c3ccccc23)cc1
InChIKey: SDBYHMMVUKTDNS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 370.83, ALogP 5.84, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CCOC(CC(=O)O)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: IXOREGUHTRYYFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 369.24, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: HIPATDJOXWETKE-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.34, ALogP 4.98, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: LUDOYEABAMZEBA-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.34, ALogP 4.98, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OC2CCc3ncccc32)cc1
InChIKey: IVDDLPSTCYZUTO-ZVAWYAOSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 327.38, ALogP 3.7, HBA 4, HBD 1, PSA 68.65, QED 0.84
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(Oc2noc3c(C)cccc23)cc1
InChIKey: RDRIKQXPYNRWJO-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.36, ALogP 4.48, HBA 5, HBD 1, PSA 81.79, QED 0.68
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(CC)cccc32)cc1
InChIKey: PELKJHCCZNGDQR-RTWAWAEBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.45, ALogP 4.87, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C(C)C)cccc32)cc1
InChIKey: DWRBLLVOXJBPCD-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.47, ALogP 5.43, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C4CC4)cccc32)cc1
InChIKey: FDHFUHLUGPRWDQ-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.46, ALogP 5.18, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(OC)cccc32)cc1
InChIKey: OXWCJXISSNZOGS-ANYOKISRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.42, ALogP 4.31, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(OC(F)(F)F)cccc32)cc1
InChIKey: ROWRXYULWPJJTI-MJGOQNOKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 410.39, ALogP 5.2, HBA 4, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3cc(C(F)(F)F)ccc32)cc1
InChIKey: VJAXNXCUCMFNRA-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.39, ALogP 5.32, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2COc3c2cccc3C(F)(F)F)cc1
InChIKey: OECZRZFZEUHWFT-DLBZAZTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.36, ALogP 4.77, HBA 4, HBD 1, PSA 64.99, QED 0.73
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)nc1
InChIKey: AGMMSVUIVBGERN-SJORKVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.38, ALogP 4.72, HBA 4, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2COc3c2cccc3C(F)(F)F)nc1
InChIKey: CQEBFARCIVYEHJ-LSDHHAIUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.35, ALogP 4.17, HBA 5, HBD 1, PSA 77.88, QED 0.76
Compound (SMILES): COc1cccc2c1C(=O)C(Oc1ccc(F)cc1)=CC2=O
InChIKey: ZSCAJHOYNMMGGS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D-glyceraldehyde-3-phosphate to 1,3-bisphosphoglycerate by spectrophotometric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 298.27, ALogP 3.18, HBA 4, HBD 0, PSA 52.6, QED 0.87
Compound (SMILES): COc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1
InChIKey: CSKBSJLDJMVKOU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D-glyceraldehyde-3-phosphate to 1,3-bisphosphoglycerate by spectrophotometric method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.34, ALogP 4.19, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): COc1ccc(OC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: VTTOUOKMZWJFAL-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.28, ALogP 2.74, HBA 5, HBD 1, PSA 72.83, QED 0.94
Compound (SMILES): O=C1C(Oc2ccccc2)=CC(=O)c2c(O)cccc21
InChIKey: WZBCXTKFUCDQMF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D-glyceraldehyde-3-phosphate to 1,3-bisphosphoglycerate by spectrophotometric method
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1
InChIKey: QGEBKIOJSNPDFE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.5, ALogP 3.66, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): C(=C/Cc1ccccc1)\Cc1ccccc1
InChIKey: CTYOBVWQEXIGRQ-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human liver MAOB expressed in Pichia pastoris
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 208.3, ALogP 4.03, HBA 0, HBD 0, PSA 0, QED 0.67
Compound (SMILES): C#CN(C)Cc1ccc(CC(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIKey: XCURJBKXWGKTLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.49, ALogP 2.73, HBA 3, HBD 1, PSA 55.48, QED 0.65
Compound (SMILES): C#CN(C)Cc1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIKey: WSXBNYIUGXVDHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.46, ALogP 2.81, HBA 3, HBD 1, PSA 55.48, QED 0.68
Compound (SMILES): C#CCN(C)c1nc2nc(CCC3CCN(Cc4ccccc4)CC3)ccc2c(-c2ccccc2)c1C#N
InChIKey: RCIYNUSLUDQJLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 6.08, HBA 5, HBD 0, PSA 56.05, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc[nH]n1
InChIKey: MUKCZYRKFAMFIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 205.19, ALogP 1.8, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc[nH]n1
InChIKey: VTCSLYLNYRCXQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 256.09, ALogP 2.97, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc[nH]n1
InChIKey: PDLYRDKUJZKLJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 239.64, ALogP 2.45, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc[nH]n1
InChIKey: OZPJJYMMIZHBRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 255.2, ALogP 2.68, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1C(F)(F)F)c1cc[nH]n1
InChIKey: UYBZDGDSXUURMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 273.19, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(Nc1ccccn1)c1cc[nH]n1
InChIKey: LWQREALHEBNTEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc[nH]n1
InChIKey: ALTKPBXHCBSGOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 206.18, ALogP 1.2, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc[nH]n1
InChIKey: QWWPIZPVYYWHSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 222.63, ALogP 1.71, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=C(Nc1ncc(Cl)s1)c1cc[nH]n1
InChIKey: UPADZLUUCMMKJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 228.66, ALogP 1.77, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1cc[nH]n1
InChIKey: FFZYJTYTFYJGFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc[nH]n1
InChIKey: FRGGNYZSGBQZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1cc[nH]n1
InChIKey: KBYMQJXKPATWBZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1cc2ccccc2cn1)c1cc[nH]n1
InChIKey: KMQHOFKUVPQPQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2Cl)n[nH]c1[Si](C)(C)C
InChIKey: SBRLGHCMEIRKKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.85
Compound (SMILES): Cc1c[nH]nc1C(=O)Nc1ccc(F)cc1Cl
InChIKey: JSDHRGANTOLRGS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 253.66, ALogP 2.76, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1
InChIKey: PYJSMUJRPYJUIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 253.66, ALogP 2.76, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCCCc1c[nH]nc1C(=O)Nc1ccc(F)cc1Cl
InChIKey: MEIXXEMIWWLBSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 295.75, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1
InChIKey: JIBORROFCSZUPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.75, ALogP 3.75, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1Cl
InChIKey: LDNLMLHQSORWRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 274.08, ALogP 3.11, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(Cl)[nH]n1
InChIKey: WGWDMYZQEGVYKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 274.08, ALogP 3.11, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(Cl)c1Cl
InChIKey: BEVTYLZKKCIGFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 308.53, ALogP 3.76, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1F
InChIKey: OUTKIMDROHEBAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 257.63, ALogP 2.59, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1Br
InChIKey: WDEPOKCKOUIAMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.53, ALogP 3.22, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(Cl)c1Br
InChIKey: KQQCEIIKSNXSLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.98, ALogP 3.87, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1I
InChIKey: DGMURFGKKPBKAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.53, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(I)[nH]n1
InChIKey: PZHXEAUCBOFMFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.53, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1C(F)(F)F
InChIKey: FGOIGECNYCGBPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 307.63, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(C(F)(F)F)[nH]n1
InChIKey: HLQHJCSMAPAWCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.63, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(C(F)(F)F)c1C(F)(F)F
InChIKey: NSLGSSNRJNMZDV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.63, ALogP 4.49, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(C(F)(F)F)c1Cl
InChIKey: AFMPDINLHGCCBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 342.08, ALogP 4.13, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc(C(F)F)[nH]n1
InChIKey: MSNAPRYKHWZHFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 289.64, ALogP 3.39, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(C(F)F)c1Cl
InChIKey: MFTGLHQXJAJYOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 324.09, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1n[nH]cc1[N+](=O)[O-]
InChIKey: UDNAAVJSACNZEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 284.63, ALogP 2.36, HBA 4, HBD 2, PSA 100.92, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cc([N+](=O)[O-])[nH]n1
InChIKey: TYLOHTWZQGRMIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.63, ALogP 2.36, HBA 4, HBD 2, PSA 100.92, QED 0.67
Compound (SMILES): Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1Cl
InChIKey: ZJZWYASZGOPFMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.65, ALogP 2.04, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): Nc1cc(C(=O)Nc2ccc(F)cc2Cl)n[nH]1
InChIKey: PDDGGNMBOQZMTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.65, ALogP 2.04, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1cn[nH]n1
InChIKey: LDZMXBCCRCCBOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cn[nH]n1
InChIKey: OJVNTRIPQRYYMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 206.18, ALogP 1.2, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cn[nH]n1
InChIKey: YOBLOLHPQXRBNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 6976 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.63, ALogP 1.71, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1cn[nH]n1
InChIKey: QXQPMHGSSXPIFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 240.62, ALogP 1.85, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1
InChIKey: GAGGCNZJYKWGJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cn[nH]n1
InChIKey: SEZPJDBBYXXCLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 22530 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cn[nH]n1
InChIKey: UYHNPGUNOVSWSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 3965 nM (pChEMBL 5.400000095367432)
Descriptors: MW 207.17, ALogP 0.59, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cn[nH]n1
InChIKey: PWNCSLAWOZKBHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 239.24, ALogP 1.61, HBA 4, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(Nc1cnc2cc(F)ccc2c1)c1cn[nH]n1
InChIKey: DWBUWDYUERPYSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 257.23, ALogP 1.74, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): c1ccc2oc(-c3cc[nH]n3)nc2c1
InChIKey: PDHMUMUKXPBAJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 3273 nM (pChEMBL 5.489999771118164)
Descriptors: MW 185.19, ALogP 2.22, HBA 3, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): Clc1ccc2nc(-c3cc[nH]n3)oc2c1
InChIKey: FUVXQEJXXAPQHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 219.63, ALogP 2.87, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): Clc1ccc2oc(-c3cc[nH]n3)nc2c1
InChIKey: CTLFRZYSQHHTPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 219.63, ALogP 2.87, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): Fc1ccc2nc(-c3cc[nH]n3)oc2c1
InChIKey: DZGBYNGIPSPUFT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 203.18, ALogP 2.36, HBA 3, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): Fc1ccc2oc(-c3cc[nH]n3)nc2c1
InChIKey: FDMIZMFLPFVFJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX-1 in human L1236 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 22240 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.18, ALogP 2.36, HBA 3, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): Clc1ccc2nc(-c3cc(Cl)[nH]n3)oc2c1
InChIKey: YZTQZDVPRRIYLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 254.08, ALogP 3.52, HBA 3, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): Clc1ccc2nc(-c3n[nH]c(Cl)c3Cl)oc2c1
InChIKey: ZVCGVXRSDFMHIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 288.52, ALogP 4.18, HBA 3, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1cc(Cc2ccccc2Cl)ccc1O
InChIKey: ALEUULBCAKDXEM-ZVHZXABRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 pre-incubated for 15 mins before arachidonic acid addition by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.86, ALogP 4.41, HBA 4, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
InChIKey: ACSHDWDJCNTEJX-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 pre-incubated for 15 mins before arachidonic acid addition by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 3.99, HBA 6, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: LKAAWQFXTOOVNH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.62, ALogP 6, HBA 2, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21
InChIKey: GHLDHBQXNPNZEI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human microsomal PGES1 using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by enzyme immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.39, ALogP 6.09, HBA 2, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: PFASXTGIKQFHMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 388.52, ALogP 4.02, HBA 4, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: YKUSXCRXKNMUMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.54, ALogP 4.41, HBA 4, HBD 2, PSA 57.26, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: SAXGCXXSOSTHKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.57, ALogP 4.8, HBA 4, HBD 2, PSA 57.26, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: LTFRKEIBRWQYPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 430.6, ALogP 5.19, HBA 4, HBD 2, PSA 57.26, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: FSIJFGRZTJROBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.62, ALogP 5.58, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: KLLAKZDRPWAZFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.65, ALogP 5.97, HBA 4, HBD 2, PSA 57.26, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: JQMMSKMSQKBRKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 472.68, ALogP 6.36, HBA 4, HBD 2, PSA 57.26, QED 0.3
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: KGNOCGDSAXDLPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.7, ALogP 6.75, HBA 4, HBD 2, PSA 57.26, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CCCN2c1ncnc2ccccc12
InChIKey: MHEDOFSFNFEZFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 291.35, ALogP 3.72, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): C=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: FADXIKFNLNFDLC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.6, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): C=CCN1CC2CCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIKey: JEULLQVXTDRYFU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in mouse brain membranes by liquid scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.53