lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccccc3Br)cs2)cc1
InChIKey: QBKNEXQROSPNSW-BRJLIKDPSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 527.4, ALogP 5.51, HBA 9, HBD 1, PSA 107.47, QED 0.17
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1
InChIKey: FZFJVYURKLQLAD-ZMOGYAJESA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.51, ALogP 4.75, HBA 9, HBD 1, PSA 107.47, QED 0.22
Compound (SMILES): COc1ccc(-c2csc(N/N=C/c3cccc(OCCn4c([N+](=O)[O-])cnc4C)c3)n2)cc1
InChIKey: PHZDQYMYRDNHHE-DHRITJCHSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 478.53, ALogP 4.76, HBA 10, HBD 1, PSA 116.7, QED 0.2
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1
InChIKey: LTSZWLXXTSHDQH-BRJLIKDPSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 527.4, ALogP 5.51, HBA 9, HBD 1, PSA 107.47, QED 0.17
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1
InChIKey: ISBIZTANIXDHIA-KVSWJAHQSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 516.51, ALogP 5.77, HBA 9, HBD 1, PSA 107.47, QED 0.17
Compound (SMILES): COc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCCC1
InChIKey: CHVMATDFWWCQOH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.6, ALogP 2.75, HBA 7, HBD 0, PSA 47.97, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3nc(N(C)C)c4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1
InChIKey: ZGLMJLLRDSNQRE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.65, ALogP 2.81, HBA 7, HBD 0, PSA 41.98, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1
InChIKey: VVPZPJBBQACWCM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 406.58, ALogP 2.74, HBA 6, HBD 0, PSA 38.74, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(-c3ncc4c(n3)N(CCN3CCOCC3)CC4)cc2)CC1
InChIKey: VDCMKOIMSDFQQV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.55, ALogP 1.59, HBA 7, HBD 0, PSA 47.97, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1
InChIKey: CYTAFHRYRZVHMU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.58, ALogP 1.98, HBA 7, HBD 0, PSA 47.97, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCCN3CCOCC3)CC4)cc2)CC1
InChIKey: GFNQQPOAGBARDG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.6, ALogP 2.37, HBA 7, HBD 0, PSA 47.97, QED 0.62
Compound (SMILES): CN1CCN(c2cccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)c2)CC1
InChIKey: SERXWDBQWPRELR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.58, ALogP 1.98, HBA 7, HBD 0, PSA 47.97, QED 0.71
Compound (SMILES): CN1CCN(c2ccccc2-c2ncc3c(n2)N(CCCN2CCOCC2)CC3)CC1
InChIKey: YCBZDHIYDMURPP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.58, ALogP 1.98, HBA 7, HBD 0, PSA 47.97, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)C(=O)C1
InChIKey: MFMKTDZALVDFAC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 1.51, HBA 7, HBD 0, PSA 65.04, QED 0.68
Compound (SMILES): COCCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1
InChIKey: FWBZJINAHRLNEH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.63, ALogP 2, HBA 8, HBD 0, PSA 57.2, QED 0.56
Compound (SMILES): OCCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1
InChIKey: VQQGQCSLCPMKAG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.6, ALogP 1.34, HBA 8, HBD 1, PSA 68.2, QED 0.64
Compound (SMILES): O=C1OCC(c2ccccc2F)=C1c1ccccc1
InChIKey: NYONAMSBEXPSAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX-2 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1OCC(c2cccc(F)c2)=C1c1ccccc1
InChIKey: HXWIXQANCWMXHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX-2 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1OCC(c2ccc(F)cc2)=C1c1ccccc1
InChIKey: IRDHYTJELMYUOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX-2 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1ccc(C2=C(c3ccccc3F)COC2=O)cc1
InChIKey: SPCUGFPEWKOUTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C2=C(c3cccc(F)c3)COC2=O)cc1
InChIKey: XDSHIXYWYVKNFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C2=C(c3ccc(F)cc3)COC2=O)cc1
InChIKey: MJSKFULEJGWAEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1OCC(c2ccccc2F)=C1c1ccc(CO)cc1
InChIKey: NUGRRHOOKSYTNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.29, ALogP 2.79, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1OCC(c2ccc(F)cc2)=C1c1ccc(CO)cc1
InChIKey: DAYPRILKPNLKNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.29, ALogP 2.79, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1OCC(c2ccc(F)cc2)=C1c1ccc(O)cc1
InChIKey: KEJNVJCIWNMMDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.26, ALogP 3, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CN(C)c1ccc(C2=C(c3ccccc3F)COC2=O)cc1
InChIKey: MXLKAVPCLLIMTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.33, ALogP 3.36, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)c1ccc(C2=C(c3ccc(F)cc3)COC2=O)cc1
InChIKey: ZXUGXZQIRPJHEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.33, ALogP 3.36, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C1OCC(c2ccccc2F)=C1c1ccc(Br)cc1
InChIKey: MBVAKSXIPSQAGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.16, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1OCC(c2ccc(F)cc2)=C1c1ccc(Br)cc1
InChIKey: RDZBTORJMNBSPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.16, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1OCC(c2ccccc2F)=C1c1ccc(Cl)cc1
InChIKey: JEDSQTCWGAVCKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 288.7, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1OCC(c2ccc(F)cc2)=C1c1ccc(Cl)cc1
InChIKey: KKSUAAMCMIUPIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 288.7, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccccc1F
InChIKey: ZIRMKZNJLNPFQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1cccc(F)c1
InChIKey: WPQWVFGEAVGUPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(F)cc1
InChIKey: VKGMHNWSONUQEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.26, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: YNCAVGKALDNUFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.36, ALogP 5.09, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C2=C(c3ccccc3F)C(=O)OC2)cc1
InChIKey: ZPVCJEYMVDHJAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: CUMNFYZPSUCGBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: LRHPSVOQMSTNBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.29, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C2=C(c3ccc(Oc4ccc(F)cc4)cc3)C(=O)OC2)cc1
InChIKey: DDWQAPXHHQHCNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.38, ALogP 5.39, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): COc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: TVDQYUXHVNFJPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 266.3, ALogP 3.16, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccc(C2=C(c3ccccc3F)C(=O)OC2)cc1
InChIKey: QWNGVSGOXKDPCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: XLLSSYMPYWALGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: QHSXAZUUIJIURJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 284.29, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1
InChIKey: DNEOHVHUTMBXIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.19, ALogP 3.93, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(C2=C(c3ccc(I)cc3)C(=O)OC2)cc1
InChIKey: VQLAVOCHHHUBHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.19, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COc1ccc(C2=C(c3ccc(Oc4ccc(F)cc4)cc3)C(=O)OC2)cc1
InChIKey: ZDFPEVWDYWWGOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.38, ALogP 5.09, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): COc1ccc(C2=C(c3cccc(Cl)c3F)C(=O)OC2)cc1
InChIKey: BGVJMWUSKQYXIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.73, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1cccc(F)c1
InChIKey: PTOIWYLDEVCKGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.26, ALogP 4.31, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C1OCC(c2ccc(OC(F)(F)F)cc2)=C1c1cccc(F)c1
InChIKey: AIQYTCNPUSPEIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 338.26, ALogP 4.19, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): N#Cc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: VQQRLLOCRFEYLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.27, ALogP 3.16, HBA 3, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): CSc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: JBUAEZVHFCPBNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.35, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: BAOIOVGYDQIHQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 282.31, ALogP 3.86, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1OCC(c2ccc(O)cc2)=C1c1cccc(F)c1
InChIKey: ICMDLBBCAGMTKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 270.26, ALogP 3, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)OC2)cc1
InChIKey: ICVVJTRTEBZHEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 334.29, ALogP 4.18, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)OC2)cc1
InChIKey: SEHNHZCXMBDFMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.29, ALogP 4.18, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(C2=C(c3ccnc(F)c3)C(=O)OC2)cc1
InChIKey: FPEOFNYIWFOPSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.27, ALogP 2.7, HBA 4, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): COc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1
InChIKey: HYCMXZVRMQTYLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 301.73, ALogP 3.21, HBA 4, HBD 0, PSA 48.42, QED 0.65
Compound (SMILES): O=C1OCC(c2ccc(Cl)cc2)=C1c1ccnc(Cl)c1
InChIKey: MRJBPYNYPAKHLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.15, ALogP 3.86, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): O=C1OCC(c2ccc(Cl)cc2)=C1c1ccnc(F)c1
InChIKey: LQRQNCMDMIJIQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.69, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1
InChIKey: BHOLTWFTNDAFHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.73, ALogP 3.51, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cc1ccc(C2=C(c3ccnc(F)c3)C(=O)OC2)cc1
InChIKey: PXVTYXSWOMYZJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 269.27, ALogP 3, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): N#Cc1ccc(C2=C(c3ccnc(F)c3)C(=O)OC2)cc1
InChIKey: ARDDSPYVKMSPTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.26, ALogP 2.56, HBA 4, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): N#Cc1ccc(C2=C(c3ccnc(Cl)c3)C(=O)OC2)cc1
InChIKey: ZWQPGJREJPCNBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.71, ALogP 3.07, HBA 4, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): CCc1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: QYTQOILSBHTRPD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.38, ALogP 3.82, HBA 2, HBD 3, PSA 77.75, QED 0.53
Compound (SMILES): CC(C)(C)c1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: QPRWKGNEIQULEK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 359.43, ALogP 4.56, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): Nc1cccc(NC(=O)c2c[nH]c3ccccc3c2=O)c1
InChIKey: KTSIAOVGPZRHBI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.3, ALogP 2.36, HBA 3, HBD 3, PSA 87.98, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
InChIKey: LNQQUYVEYRCVQF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 293.33, ALogP 2.67, HBA 3, HBD 3, PSA 87.98, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
InChIKey: YEXNCJOLYHJHPB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.35, ALogP 2.92, HBA 3, HBD 3, PSA 87.98, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
InChIKey: OLMOUBNQUSAERW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.38, ALogP 3.49, HBA 3, HBD 3, PSA 87.98, QED 0.65
Compound (SMILES): CCCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
InChIKey: SYANLUXORNMLEW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.38, ALogP 3.32, HBA 3, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
InChIKey: WVLAKZWCEVKPFJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 3.66, HBA 3, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): COC(=O)Nc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)ccc1C(C)(C)C
InChIKey: AVVSAXDYLAXTFZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.44, ALogP 4.26, HBA 4, HBD 3, PSA 100.29, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1CO
InChIKey: MGYYBTQASYNNPY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 3.57, HBA 3, HBD 3, PSA 82.19, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1S(N)(=O)=O
InChIKey: VLHWVZKSWZPGQN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.47, ALogP 2.73, HBA 4, HBD 3, PSA 122.12, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
InChIKey: VCBPBBIFPSFYKV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.39, ALogP 4.08, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1F
InChIKey: IJRLFESOFNTRLB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.38, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: RGXDSPVREBKZMQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.39, ALogP 3.78, HBA 3, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: JWBPGZVDKNUEHY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.38, ALogP 3.92, HBA 3, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: ZAODJOCISUBYCU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.39, ALogP 4.8, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1
InChIKey: GQGAKMDGSLWLHO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 318.32, ALogP 2.23, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: MCOABTLNFBDVFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.5, ALogP 2.16, HBA 8, HBD 0, PSA 103.1, QED 0.59
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: AISYLMZOSKYKIX-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 2.28, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: FCEUWCCPWISOHZ-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.47, ALogP 4.03, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIKey: PQTNJXIVUYLEBO-FNORWQNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.52, ALogP 2.37, HBA 7, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIKey: RWUPAXMLORGXTQ-NSLJXJERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 446.54, ALogP 2.76, HBA 7, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: AYARGXJHCUGUOP-GFULKKFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.51, ALogP 2.99, HBA 6, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: PSSBOMCDASXUJE-FIFLTTCUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.62, ALogP 4.75, HBA 6, HBD 2, PSA 88.1, QED 0.28
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: MUOPTICQIVCTKK-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.41, ALogP 2.04, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): C=CS(=O)(=O)NCCCc1cc(OCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIKey: KMBASEXJNDTEKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.56, ALogP 1.66, HBA 8, HBD 2, PSA 114.4, QED 0.36
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(Br)cc1
InChIKey: BYSUDTIZZVWWRN-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.35, ALogP 3.6, HBA 6, HBD 2, PSA 101.93, QED 0.53
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(F)cc1
InChIKey: DUGPCZHFWXIYOQ-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.45, ALogP 2.97, HBA 6, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC1CCCCC1
InChIKey: ATUDTIXNQBUXLW-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.5, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC(C)c1ccccc1
InChIKey: VFDHFEQIJJDKDY-DHZHZOJOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.51, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): COc1cc(/C=C/CN2C(=O)C=CC2=O)c(C(=O)OC(C)C)c(OC(C)=O)c1
InChIKey: HXHBSIAMAXVOGO-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.39, ALogP 2.12, HBA 7, HBD 0, PSA 99.21, QED 0.4
Compound (SMILES): COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: GVXKCJBXMDSSDN-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 345.35, ALogP 1.9, HBA 6, HBD 1, PSA 93.14, QED 0.63
Compound (SMILES): COc1cc(O)c(C(=O)OC(C)C)c(CCCN2C(=O)C=CC2=O)c1
InChIKey: KZOCHFOMHKJHFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 347.37, ALogP 1.82, HBA 6, HBD 1, PSA 93.14, QED 0.6
Compound (SMILES): CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O
InChIKey: OFUZLVSBIDUXSY-HWKANZROSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.51, ALogP 2, HBA 8, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1c(O)cc(OCCN2CCOCC2)cc1CCCN1C(=O)C=CC1=O
InChIKey: OQSNNIWSHKSCMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.5, ALogP 1.53, HBA 8, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: HXDFTIKWFBOJCC-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.29, ALogP 3.46, HBA 6, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): COc1cc(O)c(C(=O)OCc2ccc(F)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: RLHKSISLPJRVJB-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 411.39, ALogP 2.84, HBA 6, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): COc1cc(O)c(C(=O)OCC2CCCCC2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: FFRTZPOZWGTAJA-VMPITWQZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.44, ALogP 3.08, HBA 6, HBD 1, PSA 93.14, QED 0.56
Compound (SMILES): COc1cc(O)c(C(=O)OCC(C)c2ccccc2)c(/C=C/CN2C(=O)C=CC2=O)c1
InChIKey: ONGQHBVTRXKUFP-RMKNXTFCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.45, ALogP 3.3, HBA 6, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CNC(C)=O)c1
InChIKey: WEKXUBCMPGGWRF-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.35, ALogP 2.12, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C
InChIKey: OIYXEXDTZFSZSM-KQQUZDAGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.38, ALogP 2.67, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
InChIKey: NVOJSUWBSQYLQL-YDFGWWAZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.5, ALogP 4.42, HBA 5, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C
InChIKey: KDOHSVFLLRKTMB-GWJCSSMESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.41, ALogP 2.92, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C
InChIKey: ZRUYDQQRBJKALG-PTUVGOCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.56, ALogP 3.63, HBA 6, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZYHJMOZGMHULPA-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.4, ALogP 0.4, HBA 5, HBD 3, PSA 102.68, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: CNTAQJJKIIBOQW-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.5, ALogP 1.97, HBA 5, HBD 3, PSA 102.68, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NVEHHLIUGKSLBV-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 456.59, ALogP 2.88, HBA 5, HBD 4, PSA 118.47, QED 0.31