lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WLOYPDIWHOYLMN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.45, ALogP 3.29, HBA 4, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ORUHPTUPBMAKLL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.46, ALogP 3.38, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: OAVJHMAVWPBMJH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.45, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1
InChIKey: OBCOZWGDDJJFMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.48, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: DEIXMMUQVNWTRN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.45, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: BTAFLXSQLMFSOY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.9, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIKey: XKIUPMDBDBVLOR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.47, ALogP 3.25, HBA 3, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COCO[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: UGGLYQWQTKDJNR-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.4, ALogP 3.42, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C(Cn1ccnn1)c1ccccc1
InChIKey: WWORACPMEHPZQP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 2.94, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1
InChIKey: AGEXGCQZPJCKJO-GOTSBHOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.45, ALogP 4.66, HBA 5, HBD 0, PSA 57.01, QED 0.44
Compound (SMILES): CC(=O)O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: SAENKYVBAKDRBL-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.38, ALogP 3.37, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COCO[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: UGGLYQWQTKDJNR-RBUKOAKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.4, ALogP 3.42, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: AOUFLDFQEMUYCL-DLBZAZTESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.34, ALogP 2.8, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(=O)O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: SAENKYVBAKDRBL-RBUKOAKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.38, ALogP 3.37, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LAZVUQALSSIGQJ-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.53, ALogP 3.04, HBA 4, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: GGVGHMDLZIWZOR-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.39, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
InChIKey: VTDHRWSAWWRCQP-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 3.84, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)co2)c1
InChIKey: KZBOXVCPDPJOSD-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 2.76, HBA 5, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)cs2)c1
InChIKey: XPYZWTWTNNJHSR-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 3.23, HBA 5, HBD 2, PSA 90.73, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIKey: SPMAVWPLKMHZJS-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ncc(C(=O)O)s2)c1
InChIKey: JJRCQFOJQGXVPO-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: MLTFVBYSLWBJNK-AJKRIUKHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.55, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.34
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)n1
InChIKey: PBPWYKTUFBNANN-BWVNKGDMSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 3.08, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1
InChIKey: JMAXYFWZAXLUMC-UKZKYTFVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.59, ALogP 4.16, HBA 7, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)o1
InChIKey: WEDKOJTTZUJUBS-SVDKCWMDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 2.99, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2CCCC2)n1
InChIKey: PKVAAXUGLCRKFS-SJKUQHEZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): CC1(C)CC(=O)c2c(nn(-c3ccc(Cl)cc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIKey: ZGDPZCYJFYYGJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 419.74, ALogP 6.65, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): CC1(C)CC(=O)c2c(nn(-c3ccc(O)cc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIKey: OTPCBZYHHUHVRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.29, ALogP 5.71, HBA 4, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1
InChIKey: VNUYCNZSSAYKPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 415.32, ALogP 6.01, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIKey: KURAOZLNBKHULT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 385.29, ALogP 6, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2c(nn(-c3cccc(Cl)c3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIKey: FWOTUKBPQCIXBN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 419.74, ALogP 6.65, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=C1CCCc2nn(-c3ccc(Cl)cc3)c(-c3ccc(Cl)c(Cl)c3)c21
InChIKey: ZXBIBIHOFMXEAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 391.69, ALogP 6.02, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): O=C1CCCc2nn(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)c21
InChIKey: IUDIAVMEQUNUPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 357.24, ALogP 5.37, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1cccc(-n2nc3c(c2-c2ccc(C)c(Cl)c2)C(=O)CCC3)c1
InChIKey: HDHLDEJNYBAWIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 366.85, ALogP 5.03, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): Cc1ccc(-c2c3c(nn2-c2ccncc2)CC(C)(C)CC3=O)cc1Cl
InChIKey: JZZAWVLRZWYBSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 365.86, ALogP 5.05, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): CC1(C)CC(=O)c2c(nn(-c3cccs3)c2C2CCCCC2)C1
InChIKey: SNQHTIUGRRMZNV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 328.48, ALogP 5.14, HBA 4, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): O=C1CCCc2nn(-c3cccc(Cl)c3)c(C3CCCCC3)c21
InChIKey: UIUFXUYZXXKPSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 328.84, ALogP 5.09, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3c(c2C2CCCCC2)C(=O)CCC3)cc1
InChIKey: XEWNLQLVRWVARV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.43, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): COc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1
InChIKey: MPPUVUSJXKMPKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 402.54, ALogP 6, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)O)CC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MQKUTZRTCAYVKH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.51, ALogP 6.24, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)O)CCCC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MTOSOHXMCDMPRR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.57, ALogP 7.02, HBA 6, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C(F)(F)C(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UWQAIZAUDXJAHS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 617.45, ALogP 6.3, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(Cc3nnn[nH]3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: RUZKBEROPVMYHR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 605.5, ALogP 5.23, HBA 8, HBD 3, PSA 148.19, QED 0.19
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)NS(C)(=O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MIJOAEWQWPELLO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 658.58, ALogP 4.74, HBA 8, HBD 3, PSA 156.97, QED 0.22
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: TXUOHRIWXDQNGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.03, ALogP 5.1, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCc2ccc(Cl)cc2)c1
InChIKey: QBFZDOCPZLDATI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.99, ALogP 5.91, HBA 5, HBD 3, PSA 96.89, QED 0.27
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCCc2ccccc2)c1
InChIKey: USSFTDRYISSZSS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.57, ALogP 5.3, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NC(=O)NCc2ccc(Cl)cc2)c1
InChIKey: FJRJKZCMXKMWNP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.96, ALogP 4.84, HBA 5, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(O)c1-c1ccccc1
InChIKey: QOIXGWYQPKAYBK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 307.38, ALogP 4.16, HBA 5, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1-c1ccccc1
InChIKey: MGIRLDYHTMQKEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.33, ALogP 3.43, HBA 4, HBD 2, PSA 66.73, QED 0.59
Compound (SMILES): Cc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1
InChIKey: JKBISHTZYGQVHN-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.42, ALogP 4.26, HBA 5, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): COc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1
InChIKey: QDIDMAJFSLZBHW-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.42, ALogP 3.96, HBA 6, HBD 1, PSA 60.17, QED 0.59
Compound (SMILES): Oc1c2c(nn1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2
InChIKey: ZQJUJMXDLRLPPN-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.38, ALogP 4.09, HBA 5, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1
InChIKey: OFKOVQRGERBWJZ-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 363.4, ALogP 3.65, HBA 6, HBD 2, PSA 88.24, QED 0.57
Compound (SMILES): Oc1c2c(nn1-c1nc3ccccc3s1)CCc1ccccc1-2
InChIKey: ULLPFSLRPLXCBV-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.39, ALogP 3.95, HBA 5, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1c2c(nn1-c1ccccn1)CCc1ccccc1-2
InChIKey: TZZXPQXPTUBQCK-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 263.3, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Oc1c2c(nn1-c1nc3ccccc3[nH]1)CCc1ccccc1-2
InChIKey: DYUMWOOSWWJOSY-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 302.34, ALogP 3.22, HBA 4, HBD 2, PSA 66.73, QED 0.57
Compound (SMILES): [O-][n+]1ccccc1-n1nc2c(c1O)-c1ccccc1CC2
InChIKey: YONKHGGSPJLWMP-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 279.3, ALogP 1.98, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): Cc1cccc2sc(-n3nc4c(c3O)-c3ccccc3CC4)nc12
InChIKey: ISWQZYKWVKRUPV-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.42, ALogP 4.26, HBA 5, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCc2nn(-c4ccccn4)c(O)c2-3)cc1
InChIKey: NMYBSUDPSPTCKW-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.42, ALogP 4.41, HBA 5, HBD 1, PSA 60.17, QED 0.58
Compound (SMILES): Oc1c2c(nn1-c1ccccn1)CCc1cc(-c3ccccc3)ccc1-2
InChIKey: UQEWDIUXVPZRBG-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.4, ALogP 4.41, HBA 4, HBD 1, PSA 50.94, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CCc2nn(-c4ccccn4)c(O)c2-3)cc1
InChIKey: ANHBIBWDALEJQP-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 353.43, ALogP 4.71, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Oc1c2c(nn1-c1ccccn1)CCc1cc(Br)ccc1-2
InChIKey: LNONOGWBURYGPN-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 342.2, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)CCc1nn(-c3ccccn3)c(O)c1-2
InChIKey: RGCLIIWMMJMREG-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.31, ALogP 2.61, HBA 5, HBD 1, PSA 74.73, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCc1nn(-c3ccccn3)c(O)c1-2
InChIKey: HEZMRDOGJVRBQC-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 293.33, ALogP 2.75, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): CC(C)(CC(=O)Nc1sc2c(c1C(=O)O)CCC2)NC(=O)Cc1sc2c(c1C(=O)O)CCC2
InChIKey: PBDDTULVMFTDND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human DYRK1A using dephosphorylated MBP as substrate after 10 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 88130 nM (pChEMBL 4.050000190734863)
Descriptors: MW 490.6, ALogP 3.65, HBA 6, HBD 4, PSA 132.8, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(OC)c(OC)c3)nc1-2
InChIKey: PHBRJSNDZGDPGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human DYRK1A using dephosphorylated MBP as substrate after 10 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 24740 nM (pChEMBL 4.610000133514404)
Descriptors: MW 396.47, ALogP 4.19, HBA 6, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N(C)Cc3ccccc3)sc2c1
InChIKey: XTRMEYDUCVBSDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human DYRK1A using dephosphorylated MBP as substrate after 10 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.85, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CCCCC3)sc2c1
InChIKey: XVNFZRUDIVUZHB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human DYRK1A using dephosphorylated MBP as substrate after 10 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 19470 nM (pChEMBL 4.710000038146973)
Descriptors: MW 366.87, ALogP 3.9, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BRUAVFAYGUHBPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human DYRK1A using dephosphorylated MBP as substrate after 10 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.37, ALogP 3.48, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIKey: WYEPRMHEKVKNRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human DYRK1A using dephosphorylated MBP as substrate after 10 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 23710 nM (pChEMBL 4.619999885559082)
Descriptors: MW 246.23, ALogP 1.94, HBA 4, HBD 2, PSA 100.92, QED 0.64
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-MWTXHCMUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 506.76
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: TYSIIYDVTAHYDU-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 548.79
Compound (SMILES): COc1cccc(CC(=O)O)c1OCCCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: KEUHGGAIQSDJNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 507.41, ALogP 5.67, HBA 6, HBD 1, PSA 82.81, QED 0.32
Compound (SMILES): CC(C)Oc1cc(CCC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: FBAMKBHEKHBEID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.24, ALogP 4.04, HBA 4, HBD 1, PSA 64.35, QED 0.81
Compound (SMILES): CCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: OFPPFXIXVIAMEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.43, ALogP 4.2, HBA 6, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: HDOPACYQZJBICA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.01, ALogP 4.96, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: BIXHRPZRUUZWDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.45, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: YGTZNMOXYYWPDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.48, ALogP 4.98, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: CBRLRQIQLQUVSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.45, ALogP 4.45, HBA 6, HBD 1, PSA 90.29, QED 0.5
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)C2CCCCC2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: JAKKMZKJZCZODO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.46, ALogP 4.74, HBA 6, HBD 1, PSA 90.29, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: XELDUUXHMMCDOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.42, ALogP 4.46, HBA 6, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: YRZRNPDWVWNCIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.44, ALogP 4.6, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: MDMHVOVSNBUVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.48, ALogP 4.99, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCOC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: CQLIKIUFQAXDBX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.45, ALogP 3.83, HBA 7, HBD 1, PSA 99.52, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: SLOMYYDFGVUMBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.5, ALogP 5.39, HBA 6, HBD 1, PSA 90.29, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccn2)nn1Cc1ccc(Cl)cc1Cl.Cl
InChIKey: XCJOBHLHGGSAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.49, ALogP 4.78, HBA 7, HBD 1, PSA 103.18, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: LPEXJBNSYKHUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.45, ALogP 4.93, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: GTGFLPKTLRFYHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.01, ALogP 5.3, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CZUGCMSQWBYDPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.99, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: IPYAJJNEUSJMKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.47, ALogP 5.47, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)Cc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: AOHCLZNLEYPOIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.45, ALogP 4.6, HBA 6, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: QPVACQFVYUNONW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.51, ALogP 5.38, HBA 6, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCCCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: XSBHQOLNPIUSPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 532.53, ALogP 5.77, HBA 6, HBD 1, PSA 90.29, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: RJVUQZZCWRXCKY-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.44, ALogP 4.67, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: XBWPSVQIRYMIBM-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.99, ALogP 5.04, HBA 6, HBD 1, PSA 90.29, QED 0.33
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: WAYNNTRFJIBVSS-BQYQJAHWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.99, ALogP 4.9, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: NFHYBQJAQCWDED-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.99, ALogP 4.13, HBA 7, HBD 1, PSA 99.52, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: KWRVBVLLHNSFPY-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 5.01, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJIKTQZSLSKZBX-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.97, ALogP 5.13, HBA 5, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(C)(=O)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: MQLDILMWGJRVTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.35, ALogP 3.03, HBA 6, HBD 1, PSA 90.29, QED 0.69
Compound (SMILES): CCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: WLIUJNUKZIEWRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.4, ALogP 3.81, HBA 6, HBD 1, PSA 90.29, QED 0.58
Compound (SMILES): COc1ccc(-c2oc3c(Cc4c(O)c(OC)c(O)c5c(=O)c(OC)c(-c6ccc(OC)cc6)oc45)c(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: PCEQWQQXZCRNCK-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum enoyl-ACP reductase assessed as oxidation of NADH to NAD+ after 10 mins by spectrophotometric analysis
Measurement: IC50 = 91130 nM (pChEMBL 4.039999961853027)
Descriptors: MW 700.65, ALogP 5.7, HBA 14, HBD 4, PSA 196.72, QED 0.14