lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIKey: GXKBHFYZTAQYCX-ANHUGMMASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 685.62, ALogP 5.19, HBA 6, HBD 3, PSA 111.21, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIKey: NJRDJJXQKVSGAM-QTQRRKOQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 699.65, ALogP 5.58, HBA 6, HBD 3, PSA 111.21, QED 0.23
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N(C)[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: XBLWQJLPPDULRX-CWOZATMYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 698.67, ALogP 5.5, HBA 6, HBD 2, PSA 108.21, QED 0.27
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N(C)[C@H](Cc3ccccc3)C(=O)NCCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: BIMUNMUNYKAENM-OFCNLKHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 712.69, ALogP 5.89, HBA 6, HBD 2, PSA 108.21, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n2cccc12
InChIKey: ZJOMPHXQPXYRIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (2 to 315 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 182.23, ALogP 2.8, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GYHZPLAYSPRYBA-CLOPGDOJSA-E
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to human recombinant CXCL12 by surface plasmon resonance assay
Measurement: Kd = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1706.49
Compound (SMILES): NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ICOBNEXLFYOZOC-SVSDVRNOSA-E
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to human recombinant FGF2 by surface plasmon resonance assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1595.39
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Interferon gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P01579
Assay: Binding affinity to human recombinant IFN-gamma by surface plasmon resonance assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1664.45
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccc(F)cc3)c(O)n(O)c(=O)c2c1
InChIKey: LQIFQLWSECZXKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase-associated RNase H activity using [3H]-labeled RNA as substrate after 10 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 358.33, ALogP 2.02, HBA 6, HBD 3, PSA 100.79, QED 0.62
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ABEOUDUTXXUZON-OIDHKYIRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmunoassay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 751.96, ALogP 4.39, HBA 8, HBD 4, PSA 156.24, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: FDBAKQVBPQKPKG-SZAHLOSFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmunoassay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 765.94, ALogP 3.22, HBA 10, HBD 4, PSA 178.76, QED 0.14
Compound (SMILES): O=C1CCCc2cc(OCc3ccccc3)ccc21
InChIKey: SAYPPJQQGVXKAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 252.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(F)c3)ccc21
InChIKey: JGBRRHCQYUOPDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 270.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: OJOVCIYZZGJNJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: QYNDAVAVQAWVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.76, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: HEIYQEPVCOFWEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.76, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(Br)c3)ccc21
InChIKey: XEWIJBLUIQWBRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.21, ALogP 4.55, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: OOMNJGBWGCFPMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.21, ALogP 4.55, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C1CCCc2cc(OCc3cccc(I)c3)ccc21
InChIKey: KIBIRZJNUQTZDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(I)cc3)ccc21
InChIKey: NGGGCCBWQXZVJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 378.21, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIKey: LTDMZNGQZUFXRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 266.34, ALogP 4.09, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)CCCC3=O)c1
InChIKey: QNDNWBBHMYWEIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIKey: BOYGOBOOVIZFGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): O=C1CCCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: UTEDDJUDCGTJPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 320.31, ALogP 4.8, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): O=C1CCCc2cc(OCCc3ccccc3)ccc21
InChIKey: LPWZNRVUIMFZPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 266.34, ALogP 3.83, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1CCCc2cc(OCCCc3ccccc3)ccc21
InChIKey: GXATZIUGTFWVCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.37, ALogP 4.22, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1CCCc2cc(O)ccc21
InChIKey: FNSQPQKPPGALFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 162.19, ALogP 1.91, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1ccccc1
InChIKey: XTIQMHFSRMXIJU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 303.3, ALogP 2.16, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Cl)c1
InChIKey: NVHGWODQAURQLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.74, ALogP 2.81, HBA 5, HBD 1, PSA 101.67, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Br)c1
InChIKey: SHUUNPSCBHSWDW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 382.19, ALogP 2.92, HBA 5, HBD 1, PSA 101.67, QED 0.64
Compound (SMILES): COc1ccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: PNXDIDRJVPEDOO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.33, ALogP 2.16, HBA 6, HBD 1, PSA 110.9, QED 0.68
Compound (SMILES): COc1ccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC
InChIKey: DFSPGKFAPKOCMI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.35, ALogP 2.17, HBA 7, HBD 1, PSA 120.13, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2NCc1cccc(Br)c1
InChIKey: GVCWMJRFSPFAMA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.22, ALogP 2.6, HBA 5, HBD 1, PSA 101.67, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ccccc12
InChIKey: HKHZOBAHICTUGV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.36, ALogP 3.31, HBA 5, HBD 1, PSA 101.67, QED 0.56
Compound (SMILES): Cc1ccccc1NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: YWJMERHDHWHXPI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.33, ALogP 2.46, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): CC(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: VVSPZGQEMQXPMS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.38, ALogP 3.28, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: DJLVDFIUAVHYNO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.41, ALogP 3.45, HBA 5, HBD 1, PSA 101.67, QED 0.65
Compound (SMILES): COc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: DFCRBYSNWULNPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.33, ALogP 2.16, HBA 6, HBD 1, PSA 110.9, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(-c2ccccc2)c1
InChIKey: QAZRYYZMAAGOHN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.4, ALogP 3.82, HBA 5, HBD 1, PSA 101.67, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ncccc12
InChIKey: NHYOZPJPIHVPDU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.35, ALogP 2.7, HBA 6, HBD 1, PSA 114.56, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c(Br)cccc12
InChIKey: HFEGXWPIACSBJG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.25, ALogP 4.07, HBA 5, HBD 1, PSA 101.67, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c1OCO2
InChIKey: HFGVOLJCUSAJDU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES-1 (unknown origin) assessed as PGH2 conversion to PGE2 after 1 min by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.31, ALogP 1.88, HBA 7, HBD 1, PSA 120.13, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ORLLCLBYZWKITR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.84, ALogP 4.51, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: WMXYYFAMNGLNBY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.84, ALogP 5.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: PBYGTZDDQVQREH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.35, ALogP 5.74, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: DUXIVYIFBFJJQJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.39, ALogP 4.51, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=C(c1cnccc1C(F)(F)F)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BYBYRQZDHHFYEK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.34, ALogP 5.14, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: JOYJBDOUGWZXJT-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.32, ALogP 4.9, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cn1cnc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c1
InChIKey: UIELQIPHEWIKOL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.35, ALogP 3.46, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): Cn1cncc1C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: AREKLXGYRAIMOC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 337.35, ALogP 3.46, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: ADVDYHOKKTUSAH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.31, ALogP 4.47, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(c1nccs1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: GRQGVAJGHITNBZ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 340.37, ALogP 4.18, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C(c1ccco1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: XYJQLAUDGZWFOD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.31, ALogP 4.32, HBA 2, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: KQGWZWJXRAHHCY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.4, ALogP 4.9, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cn2)c1
InChIKey: IUVIMJCFODBBCO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 4.96, HBA 3, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)nc2)c1
InChIKey: QZQNRYAAFCCMPX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.44, ALogP 4.96, HBA 3, HBD 1, PSA 59.42, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIKey: URSOBHRUTRGXRS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)s2)c1
InChIKey: UAJDBHHVDCSZCC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 367.47, ALogP 5.02, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2cnc(CCC(=O)O)cn2)c1
InChIKey: HQMHKIMMZMBUTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)nn2)c1
InChIKey: JRXNFNFBMKDQMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ncc(CCC(=O)O)cn2)c1
InChIKey: BZEUQTZFFNFICD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): Cc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ncc1CCC(=O)O
InChIKey: OMYQXNLDABQIEJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(C)n2)c1
InChIKey: PEFIIHRYYGPWMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)O)cnc1OCc1cccc(-c2c(C)cccc2C)c1
InChIKey: USHXEJGXRGULDW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC(F)C(=O)O)cn2)c1
InChIKey: IFDASFUXVDHKSQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.43, ALogP 4.91, HBA 3, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC(C)C(=O)O)cn2)c1
InChIKey: WXEXQEIQTNDFEU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.47, ALogP 5.21, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): COC(Cc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1)C(=O)O
InChIKey: XLGGWUXDDUZNHG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.59, HBA 4, HBD 1, PSA 68.65, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(F)CC(=O)O)cn2)c1
InChIKey: MQHZAEPCABTXAM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.43, ALogP 5.43, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cn2)c1
InChIKey: JWCPDXBJZQNJFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.47, ALogP 5.52, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1
InChIKey: LVYLRAFWECKTKT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.49, ALogP 5.5, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)OC3)c1
InChIKey: BXUPSQCAUMEOTH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.45, ALogP 4.99, HBA 4, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccccc2)nc1
InChIKey: OMDBGSHEULCSDV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 301.34, ALogP 3.21, HBA 4, HBD 1, PSA 68.65, QED 0.81
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccccc2C)cc1
InChIKey: WQMYKBGTTBVBQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2cccc(C)c2)cc1
InChIKey: PMWLRBOJRSICTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 314.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: ABIQGAQPWFFGHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with enzyme
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with enzyme
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with enzyme
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1
InChIKey: CYQGDLYBYHOZHO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by HDAC-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 334.51, ALogP 4.94, HBA 4, HBD 2, PSA 41.99, QED 0.53
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2cccc(F)c2)cs1
InChIKey: TVXVOHRQICAMJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by HDAC-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.47, ALogP 4.77, HBA 4, HBD 2, PSA 41.99, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1F
InChIKey: SFUUBNUWRJHSLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by HDAC-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.5, ALogP 5.08, HBA 4, HBD 2, PSA 41.99, QED 0.51
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: NLBKEJAOECVNFC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by HDAC-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 338.47, ALogP 4.77, HBA 4, HBD 2, PSA 41.99, QED 0.54
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: IEKZIHNUIYVYMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.44, ALogP 5.22, HBA 3, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc2cc(-c3cccc4[nH]nc(N)c34)ccc12
InChIKey: FPXPJHMSEUPTSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.46, ALogP 5.53, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c1
InChIKey: OOJAUWGTLQWVOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 392.46, ALogP 5.53, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)cc1
InChIKey: BMVVDRAHYJJNBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 392.46, ALogP 5.53, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c1
InChIKey: WPVPVCZYFQZIDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 406.49, ALogP 5.78, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4c3)c12
InChIKey: YBNCMEUCGIRINC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 446.43, ALogP 6.24, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): Cc1ccc(F)c(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c1
InChIKey: QZSMZCSEBFUSRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)c(F)c1
InChIKey: SGIYXSFINJQNOJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)cc1F
InChIKey: UADBTKFTIIWITA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccccc5F)cccc4c3)c12
InChIKey: QYPLQTZNJKBXDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 396.43, ALogP 5.36, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(F)c5)cccc4c3)c12
InChIKey: JXQVTLJUJFCATC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.43, ALogP 5.36, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5)cccc4c3)c12
InChIKey: DFFVSHBAWLUQGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.43, ALogP 5.36, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5F)cccc4c3)c12
InChIKey: FIYBQKQWLORIEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.42, ALogP 5.5, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cc(F)cc(F)c5)cccc4c3)c12
InChIKey: HQOROPSXXJHJSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 414.42, ALogP 5.5, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(Cl)c5)cccc4c3)c12
InChIKey: FIUIHPKEHCEBHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.88, ALogP 5.87, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccc(Br)c5)cccc4c3)c12
InChIKey: XUVTXNDPGUFRGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.33, ALogP 5.98, HBA 3, HBD 3, PSA 83.8, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cc(Cl)cc(Cl)c5)cccc4c3)c12
InChIKey: WCNRRBQIGRNBJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.33, ALogP 6.52, HBA 3, HBD 3, PSA 83.8, QED 0.29
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cc(Br)cc(Br)c5)cccc4c3)c12
InChIKey: KDIKNVYPZCVDTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 536.23, ALogP 6.74, HBA 3, HBD 3, PSA 83.8, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)no1
InChIKey: ZOAWLPYNVYSMPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 383.41, ALogP 4.51, HBA 5, HBD 3, PSA 109.83, QED 0.42
Compound (SMILES): CCNC(=O)c1cccc2cc(-c3cccc4[nH]nc(N)c34)ccc12
InChIKey: NLNWDQZXNMUIRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 330.39, ALogP 3.72, HBA 3, HBD 3, PSA 83.8, QED 0.54
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(C(=O)NC5CC5)cccc4c3)c12
InChIKey: QXOCJYVEXQVZSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.4, ALogP 3.86, HBA 3, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): Nc1nccc2occ(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: RZZXCPQJUTYHOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 379.42, ALogP 5.48, HBA 4, HBD 2, PSA 81.15, QED 0.43
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: ACOJPXLWKMOTHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.49, ALogP 5.95, HBA 4, HBD 2, PSA 68.01, QED 0.4
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43