lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(OC4CCCCC4)nn23)cc1
InChIKey: RBAVSBFLKYEEFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 489.62, ALogP 4.84, HBA 7, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4)nn23)cc1
InChIKey: BGJIRNOWWHDNHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 483.57, ALogP 4.92, HBA 7, HBD 2, PSA 89.78, QED 0.37
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccc(F)cc4)nn23)cc1
InChIKey: RFMRNASXGCKQJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 501.56, ALogP 5.06, HBA 7, HBD 2, PSA 89.78, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4F)nn23)cc1
InChIKey: NDUHFMWXJWOROS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.56, ALogP 5.06, HBA 7, HBD 2, PSA 89.78, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1
InChIKey: UWDDQSLWJFYWBY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.57, ALogP 4.62, HBA 8, HBD 3, PSA 110.01, QED 0.32
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Nc4ccccc4)nn23)cc1
InChIKey: WBPMPCBHWGNBBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.59, ALogP 4.87, HBA 7, HBD 3, PSA 92.58, QED 0.33
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCCC4)nn23)cc1
InChIKey: ZOSFYOBMRYUXAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 488.64, ALogP 4.87, HBA 7, HBD 3, PSA 92.58, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)cc1
InChIKey: RWSWRJHBXGSURV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 474.61, ALogP 4.48, HBA 7, HBD 3, PSA 92.58, QED 0.45
Compound (SMILES): CC(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1
InChIKey: MBAODXXZPSUOLY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 448.57, ALogP 3.95, HBA 7, HBD 3, PSA 92.58, QED 0.48
Compound (SMILES): CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1
InChIKey: OODRYGCKJBNEQH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.6, ALogP 4.34, HBA 7, HBD 3, PSA 92.58, QED 0.48
Compound (SMILES): CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1)C(F)(F)F
InChIKey: LVBWRNKEBGYENR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 516.57, ALogP 4.88, HBA 7, HBD 3, PSA 92.58, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2COc2ccc(F)cc2)co1
InChIKey: XWSRVFSLUYSZQW-ZXRKZBAXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 using ZFR-AMC as substrate after 30 mins by fluorometric assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 635.74, ALogP 4.35, HBA 7, HBD 2, PSA 126.24, QED 0.3
Compound (SMILES): NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)s1
InChIKey: WRFUAJSBVQTSLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.33, ALogP 1.65, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O
InChIKey: COJGGUXHTPMAQV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.36, ALogP 1.96, HBA 5, HBD 2, PSA 97.97, QED 0.9
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O
InChIKey: CYADPSMQNARVII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.36, ALogP 1.66, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O
InChIKey: PQVBTWOFACMWBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 346.41, ALogP 2.44, HBA 6, HBD 2, PSA 107.2, QED 0.84
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1
InChIKey: QOVWUNMVGQARNT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 358.42, ALogP 2.44, HBA 6, HBD 2, PSA 107.2, QED 0.79
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCC1
InChIKey: IICBALNTECZZCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 358.42, ALogP 2.58, HBA 6, HBD 2, PSA 107.2, QED 0.83
Compound (SMILES): COc1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1C(N)=O
InChIKey: AKKRBBVASPCAOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.36, ALogP 1.66, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): O=C1NCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21
InChIKey: ZGDKLIRAIPCTLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 307.35, ALogP 2.38, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C1NCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21
InChIKey: XXGNHWQJNIVZFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 293.33, ALogP 2.34, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C1NCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21
InChIKey: CIGPDAOWXIJRHD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 321.38, ALogP 2.77, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21
InChIKey: PTVIMXFZYLNRFY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 323.35, ALogP 2.22, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): O=C1CCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc2N1
InChIKey: APYPXDSXXQMFPP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 321.38, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C(Nc1cc(-c2ccc3cccnc3c2)ccn1)C1CC1
InChIKey: ZLDKSMRRQMPYKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1
InChIKey: PGKFRHOTYGEBDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2ccc3ncccc3c2)ccn1)C1CC1
InChIKey: DHDJUPDMHOVRFT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1
InChIKey: TUYQTTYISMZZOL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 288.35, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1
InChIKey: OIQMVAQZPBKODA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.3, ALogP 1.59, HBA 4, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): COc1cc(-c2ccnc(NC(=O)C3CC3)c2)cnc1C(N)=O
InChIKey: DQUCRXPTHYXAOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.33, ALogP 1.6, HBA 5, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): COc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O
InChIKey: VVBUVZXGOCQHEL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.33, ALogP 1.6, HBA 5, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F
InChIKey: WKGPJYHNJFZOCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 380.33, ALogP 2.53, HBA 5, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CC(C)Oc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O
InChIKey: LSNCRONBAFHZTO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 340.38, ALogP 2.38, HBA 5, HBD 2, PSA 107.2, QED 0.84
Compound (SMILES): Cn1nc(C(N)=O)cc1-c1ccnc(NC(=O)C2CC2)c1
InChIKey: FOPOCGTVFRHABR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 285.31, ALogP 0.93, HBA 5, HBD 2, PSA 102.9, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1
InChIKey: YFMALWKDHOCNKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.29, ALogP 0.99, HBA 5, HBD 2, PSA 110.86, QED 0.87
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O
InChIKey: FGIRBKPXCMZGGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 313.32, ALogP 0.99, HBA 6, HBD 2, PSA 120.09, QED 0.85
Compound (SMILES): CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O
InChIKey: UEIKLZDPCVXIDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 341.37, ALogP 1.77, HBA 6, HBD 2, PSA 120.09, QED 0.83
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)nn1
InChIKey: GGJONJCXWVQCBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity by competitive binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.29, ALogP 0.99, HBA 5, HBD 2, PSA 110.86, QED 0.87
Compound (SMILES): CCC(CC)[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: QOSWTKQCJJCHLE-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.65, ALogP 4.14, HBA 4, HBD 2, PSA 104.86, QED 0.52
Compound (SMILES): CCC(CC)[C@H](C(N)=O)[C@@H](CC(C)(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: GKQMFTFKNTUDIV-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.68, ALogP 4.53, HBA 4, HBD 2, PSA 104.86, QED 0.52
Compound (SMILES): CCC(CC)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: BJFMDMZPJSKEEF-JLRUASKGSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.59, ALogP 4.44, HBA 4, HBD 2, PSA 104.86, QED 0.47
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: OTUPLGMOMNWEEM-AQOAWAETSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.51, ALogP 3.41, HBA 4, HBD 2, PSA 104.86, QED 0.59
Compound (SMILES): NC(=O)[C@@H](c1ncon1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: DVPMRDQLGGNJPW-LDBYXDLTSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 514.46, ALogP 2.53, HBA 7, HBD 3, PSA 152.57, QED 0.42
Compound (SMILES): NC(=O)[C@@H](c1cocn1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: RMRHTXFKXWUOFV-ZWDAVXSWSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 513.48, ALogP 3.13, HBA 6, HBD 3, PSA 139.68, QED 0.42
Compound (SMILES): NC(=O)[C@@H](c1cnoc1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: HPYFEYKGJCBKKX-ZWCUEREDSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.48, ALogP 3.13, HBA 6, HBD 3, PSA 139.68, QED 0.42
Compound (SMILES): Cc1nc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1
InChIKey: WGYNBTCNYOMMNG-HFJQGTKSSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 542.52, ALogP 2.86, HBA 7, HBD 2, PSA 143.78, QED 0.45
Compound (SMILES): Cc1cc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1
InChIKey: DYNTZUXZTDSIOF-MEKIYTOJSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.53, ALogP 3.47, HBA 6, HBD 2, PSA 130.89, QED 0.45
Compound (SMILES): Cc1nocc1[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: XHVDMEMANOFVOM-MEKIYTOJSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.53, ALogP 3.47, HBA 6, HBD 2, PSA 130.89, QED 0.45
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: DPJSWEWXBIYMHC-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.55, ALogP 4.17, HBA 4, HBD 2, PSA 104.86, QED 0.45
Compound (SMILES): Cc1cccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: CRNVUALZNXEPSA-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM47
Assay: Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.58, ALogP 4.48, HBA 4, HBD 2, PSA 104.86, QED 0.43
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: SMTPPNKOJYQIIG-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.55, ALogP 5.19, HBA 4, HBD 2, PSA 104.86, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(OC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: DGNPZFFWUMSXJB-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.55, ALogP 5.07, HBA 5, HBD 2, PSA 114.09, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(S(C)(=O)=O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: HXCKIUGDVKDKET-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 614.65, ALogP 3.57, HBA 6, HBD 2, PSA 139, QED 0.38
Compound (SMILES): COc1ccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: MCIWNCZITHCVOD-RWCIVJTCSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.58, ALogP 4.18, HBA 5, HBD 2, PSA 114.09, QED 0.4
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CMVFMWZCQMQNSS-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.54, ALogP 4.31, HBA 4, HBD 2, PSA 104.86, QED 0.41
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)c(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AXDPFPZUTDRTAU-FRPAHBMMSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.53, ALogP 4.45, HBA 4, HBD 2, PSA 104.86, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)cc2F)N=C(c2ccccc2)c2ccccc21
InChIKey: XMSPXAZZQLYGPP-UVWWXKGLSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.53, ALogP 4.45, HBA 4, HBD 2, PSA 104.86, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cc(F)cc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: SXLRLXYEBHFPKN-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.53, ALogP 4.45, HBA 4, HBD 2, PSA 104.86, QED 0.39
Compound (SMILES): C(#Cc1ncn2c1COc1ccccc1-2)c1ccccc1
InChIKey: GZHRZQIKHYTBFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.31, ALogP 3.16, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1ccccc1C#Cc1ncn2c1COc1ccccc1-2
InChIKey: LEARICPHDKPGQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1
InChIKey: GEFDSAOHFGLQEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1ccc(C#Cc2ncn3c2COc2ccccc2-3)cc1
InChIKey: KYFAZBYUDNHGIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)n1
InChIKey: IBORFUNCHTVTCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 287.32, ALogP 2.87, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): C(#Cc1ncn2c1COc1ccccc1-2)c1cccnc1
InChIKey: AEPFXRGRJZMVIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 273.3, ALogP 2.56, HBA 4, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): Cc1cc(C#Cc2ncn3c2COc2ccccc2-3)ccn1
InChIKey: WCTCMHZWHMFZFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 287.32, ALogP 2.87, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): Cc1nc(C#Cc2ccccc2)c2n1-c1ccccc1OC2
InChIKey: IKSIFHQALKJIHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccccc3)c(C)n2)ccn1
InChIKey: IPOQOYGPOKMCMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 273.34, ALogP 3.28, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1cc(C#Cc2cn(-c3cccc(C#N)c3)c(C)n2)ccn1
InChIKey: LZGSRVSDTBYYNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.35, ALogP 3.16, HBA 4, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(C#N)cc3)c(C)n2)ccn1
InChIKey: OILWBSOAXIAPNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.35, ALogP 3.16, HBA 4, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): Cc1cc(C#Cc2cn(-c3cccc(S(C)(=O)=O)c3)c(C)n2)ccn1
InChIKey: HENDGWHFXCIEEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.43, ALogP 2.69, HBA 5, HBD 0, PSA 64.85, QED 0.67
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(S(C)(=O)=O)cc3)c(C)n2)ccn1
InChIKey: MKNCSYQJMXUAJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 351.43, ALogP 2.69, HBA 5, HBD 0, PSA 64.85, QED 0.67
Compound (SMILES): Cc1cc(C#Cc2cn(-c3cccc(F)c3)c(C)n2)ccn1
InChIKey: JNWKHYISHLNUOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.33, ALogP 3.42, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(F)cc3F)c(C)n2)ccn1
InChIKey: XCQHKCHLKVPNJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 309.32, ALogP 3.56, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CN1Cc2c(C#Cc3ccccc3)ncn2-c2cccc(Cl)c2C1=O
InChIKey: KDMMIKQMHNBKAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.81, ALogP 3.51, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F
InChIKey: OHTNGFRHJDYZSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.76, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CN1Cc2c(C#Cc3ccccc3)ncn2-c2ccc(F)cc2C1=O
InChIKey: LMXUGQJMQSMLIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.35, ALogP 3, HBA 3, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): Fc1ccc2c(c1)-c1ncnn1Cc1c(C#Cc3ccccc3)ncn1-2
InChIKey: KIVQXKXZISOGBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 341.35, ALogP 3.03, HBA 5, HBD 0, PSA 48.53, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: HXWLNPUQPASIHW-OOXKGWPCSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of human recombinant myostatin pre-incubated with compound for 1 hr before addition to human HepG2 cells assessed as reduction in myostatin-mediated downstream transcriptional response by myostatin-responsive (CAGA)12-luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2956.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ACSVDFNDDUIRPE-RHCMGCFZSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Binding affinity to recombinant myostatin (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 2885.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: XJOCMRACQLNLSS-AWDWYGBPSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Binding affinity to recombinant myostatin (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 2699.25
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1
InChIKey: RNBFHAVKTIPFJU-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Activation of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.4, ALogP 3.8, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: KBAYNSGKTDYHHM-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Activation of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.88, ALogP 3.98, HBA 4, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCC(C(=O)NCc2ccccc2)CC1
InChIKey: UNQPSXGADGDPBL-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Activation of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 434.37, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(CNc2nn[nH]n2)cc1
InChIKey: DRQJKCGCLFBEFL-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Activation of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 246.32, ALogP 1.66, HBA 5, HBD 2, PSA 69.73, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)NC2CC3CCC2C3)cc1
InChIKey: MCWVISRVZDGKFF-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.43, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCC4)cc1
InChIKey: RJPJWKKLUKHOTG-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.5, ALogP 4.58, HBA 5, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: UNCZUEUPSJKHGB-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of purified human Pank1beta using d-[1-14C]pantothenate as substrate after 10 mins by radiochemical enzyme assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.5, ALogP 4.19, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)c1csc(-c2cccc(Cl)c2Cl)n1
InChIKey: ALHOQYLXMPVHLC-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 343.28, ALogP 4.89, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CSc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: BWKRMXNVIGQEBD-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 391.5, ALogP 4.19, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccccc1
InChIKey: PNJFFNSNXGGCFS-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N(C)c1ccccc1
InChIKey: PIKAQKWIUYGGHX-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 359.43, ALogP 3.49, HBA 5, HBD 0, PSA 63.39, QED 0.56
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NC1CCCCC1
InChIKey: CELWNXUSVKNTKW-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 13610 nM (pChEMBL 4.869999885559082)
Descriptors: MW 351.45, ALogP 3.28, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NCC1CCCCC1
InChIKey: BTHVWDITNOOQHD-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.48, ALogP 3.52, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: BBORRCNMRYBTEK-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.43, ALogP 3.77, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: IMMZPPYSPLUKQG-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.43, ALogP 3.77, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIKey: XCHXRRCPVRCAQH-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(F)c1
InChIKey: KPXWSWUCPABRIS-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccccc1F
InChIKey: DRDDXWWETZGQET-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc3ncnn23)c(C)c1
InChIKey: WRUROWDDXBXGSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA after 1 hr using poly(A) x oligo(dT)15 template/primer hybrid, digoxigenin and biotin-labeled nucleotides
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.66, ALogP 4.32, HBA 9, HBD 1, PSA 101.72, QED 0.38
Compound (SMILES): CC(C)C(C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)(O)O)P(=O)(O)O
InChIKey: PCZFJEHMSDBRJQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.4, ALogP 4.82, HBA 2, HBD 5, PSA 130.85, QED 0.33
Compound (SMILES): Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: QQMHEWIMZJDRPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 192.18, ALogP -0.96, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: RAVXYIJUKCPXFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 220.24, ALogP 0.09, HBA 6, HBD 2, PSA 112.71, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: YGMQDUZRDGVRKY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.29, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.81
Compound (SMILES): NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: XHQCEONSIXZRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.31, ALogP 0.75, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C)cc12
InChIKey: NZZYUVRHXWKSFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.22, ALogP 0.12, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C(C)C)cc12
InChIKey: BCFHRMXGMCOZQX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 1.17, HBA 7, HBD 1, PSA 95.92, QED 0.82
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12
InChIKey: XHQGCSWKZBZAKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 277.33, ALogP 1.63, HBA 7, HBD 1, PSA 95.92, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: RQLOGUYSNDTKSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: KDWOXEFIHWAUCY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.33, ALogP 1.79, HBA 7, HBD 1, PSA 99, QED 0.73