lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc(-c2ccncc2)s1
InChIKey: XPKPRVJSFMIAOM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 234.28, ALogP 2.38, HBA 5, HBD 0, PSA 52.08, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1C
InChIKey: JPZUWDDVYNEJHB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 2.69, HBA 5, HBD 0, PSA 52.08, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1O
InChIKey: FNCMAGGUPYWCJI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 326.38, ALogP 3.75, HBA 6, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1Cl
InChIKey: LDBPIDFLBJDYHI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.82, ALogP 4.7, HBA 5, HBD 0, PSA 52.08, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(F)cc1Cl
InChIKey: DCMSOGLVNBWRDC-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.81, ALogP 4.84, HBA 5, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1cccc(Cl)c1Cl
InChIKey: DLGUSEYAXCNOQL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.27, ALogP 5.36, HBA 5, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: BFXKKVCGVIOJBH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.27, ALogP 5.36, HBA 5, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(OC)cc1Cl
InChIKey: DRVZBNFJABEKEJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.85, ALogP 4.71, HBA 6, HBD 0, PSA 61.31, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1cccnc1
InChIKey: ADIBKRVNRKUWEB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.37, ALogP 3.44, HBA 6, HBD 0, PSA 64.97, QED 0.69
Compound (SMILES): Cl.O=C(O)c1sc(-c2ccncc2)nc1O
InChIKey: JRBNUAJQXROGSG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 222.22, ALogP 1.61, HBA 5, HBD 2, PSA 83.31, QED 0.81
Compound (SMILES): O=C(O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: XIUFXYLUJWNFRF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 282.32, ALogP 3.57, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4n(C)c2=O)OC3(C)C)cc1OC
InChIKey: DPAUGVZBPGHQBR-UYILYCRRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.52, ALogP 4.86, HBA 5, HBD 0, PSA 49.69, QED 0.61
Compound (SMILES): CC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12
InChIKey: KYGWQRPRLAKBRP-QQCJNWGMSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.55, ALogP 5.25, HBA 5, HBD 0, PSA 49.69, QED 0.56
Compound (SMILES): CC[C@@H]1[C@@H](c2ccc(OC)c(F)c2)[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12
InChIKey: OWXXXJHWSQBEGB-ZARRYTOOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.51, ALogP 5.38, HBA 4, HBD 0, PSA 40.46, QED 0.57
Compound (SMILES): CC[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2c3c(c4cc(C)ccc4n(C)c3=O)OC(C)(C)[C@@H]12
InChIKey: YXLUFPPQHOZAGP-JCMRRDKTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.6, ALogP 5.57, HBA 6, HBD 0, PSA 58.92, QED 0.48
Compound (SMILES): CC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H]2c3c(c4cc(C)ccc4n(C)c3=O)OC(C)(C)[C@@H]12
InChIKey: XJMDFYWHVXCHDI-JCMRRDKTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 447.58, ALogP 5.56, HBA 5, HBD 0, PSA 49.69, QED 0.53
Compound (SMILES): COc1cc([C@H]2[C@H]3c4c(c5cc(C)ccc5n(C)c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc(OC)c1OC
InChIKey: YXJHHNRXFVETGU-BIATYSSJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.63, ALogP 5.81, HBA 6, HBD 0, PSA 58.92, QED 0.45
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1Cl
InChIKey: GHGBIRAPFHATBF-SVPADUAOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.99, ALogP 6.14, HBA 4, HBD 0, PSA 40.46, QED 0.48
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OC(C)=O
InChIKey: YNMKJCBIBHNPKL-BIATYSSJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 475.59, ALogP 5.41, HBA 6, HBD 0, PSA 66.76, QED 0.37
Compound (SMILES): COc1cc([C@H]2[C@H]3c4c(c5ccccc5n(C)c4=O)OC(C)(C)[C@H]3[C@@H]2C2CC2)cc(OC)c1OC
InChIKey: MHGBBRCVUIBXAI-AHCIIZGASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.59, ALogP 5.26, HBA 6, HBD 0, PSA 58.92, QED 0.5
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5n(C)c4=O)CC(C)(C)[C@H]3[C@@H]2C2CC2)cc1OC
InChIKey: SNCDHXTYESQSND-KAHCWPQKSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 5.66, HBA 4, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc([C@H]2[C@H]3c4c(c5ccccc5n(C)c4=O)CC(C)(C)[C@H]3[C@@H]2C2CCCC2)cc(OC)c1OC
InChIKey: PABMOMJPSXYQDZ-KFADFNFCSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.67, ALogP 6.45, HBA 5, HBD 0, PSA 49.69, QED 0.4
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H]3C(C)Cc4c(c(=O)[nH]c5ccccc45)[C@H]23)cc(OC)c1OC
InChIKey: SNAXARGFHLLBSW-BTPKQFCWSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 4.88, HBA 4, HBD 1, PSA 60.55, QED 0.65
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H]3C(C)Oc4c(c(=O)[nH]c5ccccc45)[C@H]23)cc(OC)c1OC
InChIKey: XSQTWHNZXOUNIA-FJHVFYIKSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.49, ALogP 4.47, HBA 5, HBD 1, PSA 69.78, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)[C@@H]1[C@H]3[C@H](c2ccc(OC)c(OC)c2)[C@H]1C(C)C
InChIKey: FZXRSRIJBSFLDK-AHCIIZGASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.57, ALogP 5.49, HBA 5, HBD 1, PSA 69.78, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)[C@H]1[C@H](C)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]31
InChIKey: BMGBSYVMZHZWQA-CPCQVOLOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 4.87, HBA 6, HBD 1, PSA 79.01, QED 0.58
Compound (SMILES): CCC[C@]1(c2cc(OC)cc(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1
InChIKey: APQAPENYIFICGY-FXSPECFOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.52, ALogP 4.83, HBA 6, HBD 1, PSA 79.01, QED 0.6
Compound (SMILES): CCC[C@]1(c2ccc(OC)c(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1
InChIKey: YUPKSPKQQBEJDN-FXSPECFOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.52, ALogP 4.83, HBA 6, HBD 1, PSA 79.01, QED 0.6
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1
InChIKey: SJUIAQGLXFJIBB-AATRIKPKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.45, ALogP 2.28, HBA 8, HBD 1, PSA 109.97, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NS(C)(=O)=O)c2)c(OC)c1
InChIKey: HEBBDGMHRHUJRY-VOTSOKGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.54, ALogP 2.07, HBA 9, HBD 1, PSA 130.12, QED 0.55
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1
InChIKey: SUVXJIREQOOYGN-BQYQJAHWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.45, ALogP 2.28, HBA 8, HBD 1, PSA 109.97, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1
InChIKey: WVNLNSGTKWPSFL-CMDGGOBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.54, ALogP 2.07, HBA 9, HBD 1, PSA 130.12, QED 0.55
Compound (SMILES): Cc1cc(CC(=O)O)cc(C)c1Oc1cc(C(C)C)c(=O)[nH]n1
InChIKey: WGHVGSIKRBXLGK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 316.36, ALogP 2.93, HBA 4, HBD 2, PSA 92.28, QED 0.88
Compound (SMILES): Cc1cc(CC(=O)O)cc(Cl)c1Oc1cc(C(C)C)c(=O)[nH]n1
InChIKey: CHELBMWLOMFCBW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.78, ALogP 3.27, HBA 4, HBD 2, PSA 92.28, QED 0.87
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIKey: UCWVDJLQXJXVEB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.19, ALogP 3.62, HBA 4, HBD 2, PSA 92.28, QED 0.85
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)n[nH]c1=O
InChIKey: AOXRZYHUTQBXCN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 446.1, ALogP 3.84, HBA 4, HBD 2, PSA 92.28, QED 0.73
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)n[nH]c1=O
InChIKey: HKODZJFSSDWZGY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at recombinant His6-tagged THR-alpha (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.12, ALogP 4.23, HBA 4, HBD 2, PSA 92.28, QED 0.67
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)nn(C)c1=O
InChIKey: OORLQBMJWSBLOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.22, ALogP 3.63, HBA 5, HBD 1, PSA 81.42, QED 0.87
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)n[nH]c1=O
InChIKey: BDVULFJNTQUGRM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.21, ALogP 3.49, HBA 5, HBD 3, PSA 104.31, QED 0.72
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)n[nH]c1=O
InChIKey: AZRFPEWTWCMINZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.19, ALogP 3.02, HBA 5, HBD 3, PSA 121.38, QED 0.69
Compound (SMILES): CC(C)c1cc(Cc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIKey: HNQWGSLKZWUEDQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.22, ALogP 3.42, HBA 3, HBD 2, PSA 83.05, QED 0.86
Compound (SMILES): CC(C)c1cc(Cc2c(Br)cc(CC(=O)O)cc2Br)n[nH]c1=O
InChIKey: GPQLQJCVSFKHSX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.12, ALogP 3.64, HBA 3, HBD 2, PSA 83.05, QED 0.74
Compound (SMILES): CC(C)c1cc(Sc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIKey: URNDNHCCRPRCLG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.26, ALogP 3.98, HBA 4, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): CC(C)c1cc([S+]([O-])c2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIKey: YNXHQQAZZSIQKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 389.26, ALogP 2.99, HBA 4, HBD 2, PSA 106.11, QED 0.77
Compound (SMILES): CC(C)c1cc(S(=O)(=O)c2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIKey: LLSSPNCWDDLGHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.26, ALogP 2.66, HBA 5, HBD 2, PSA 117.19, QED 0.79
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: FDBYIYFVSAHJLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.23, ALogP 2.1, HBA 8, HBD 2, PSA 146.52, QED 0.64
Compound (SMILES): CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: ZKWUUZVSYHNCBF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.26, ALogP 1.9, HBA 7, HBD 2, PSA 137.29, QED 0.64
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O
InChIKey: JFIWDBBXUIEFQL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.25, ALogP 2.11, HBA 9, HBD 1, PSA 135.66, QED 0.64
Compound (SMILES): CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O
InChIKey: LWMPMTQXFCDBBA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.28, ALogP 1.91, HBA 8, HBD 1, PSA 126.43, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: GBAQQDSIAACDRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.22, ALogP 2.23, HBA 7, HBD 2, PSA 122.73, QED 0.68
Compound (SMILES): CC(C)c1cc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: VNNFGQVGJFFVJX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.25, ALogP 2.03, HBA 6, HBD 2, PSA 113.5, QED 0.69
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3sc4nc5cc(OC)ccc5cc4c3N)sc2c1
InChIKey: DVNIFPZYTSTVBA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCepsilon (unknown origin)-MBP-tagged RACK2 interaction after 1 hr by ELISA-based assay relative to untreated control
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 450.55, ALogP 5.3, HBA 8, HBD 2, PSA 99.36, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIKey: IIAMBYTZHAPBQC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCepsilon (unknown origin)-MBP-tagged RACK2 interaction after 1 hr by ELISA-based assay relative to untreated control
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.46, ALogP 4.26, HBA 7, HBD 2, PSA 103.54, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: IYVSENNWEQRCHW-SJEPWRSJSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCepsilon (unknown origin)-MBP-tagged RACK2 interaction after 1 hr by ELISA-based assay relative to untreated control
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1937.3
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIKey: AIQAOCWPVYYIGL-ZSOIEALJSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCepsilon (unknown origin)-MBP-tagged RACK2 interaction after 1 hr by ELISA-based assay relative to untreated control
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.33, ALogP 2.08, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KNTBAGOTDJPUJV-XMTFRXHISA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCepsilon (unknown origin)-MBP-tagged RACK2 interaction after 1 hr by ELISA-based assay relative to untreated control
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 843.98, ALogP -3.61, HBA 13, HBD 12, PSA 362.01, QED 0.04
Compound (SMILES): O=C(O)CCCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RFTFMAKDHFXRTP-FAQVLOEFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 585.25, ALogP -2.16, HBA 14, HBD 8, PSA 306.19, QED 0.07
Compound (SMILES): O=c1[nH]/c(=N\OCCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YIIHWWZMFGDXDI-VDHUWJSZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 631.36, ALogP -0.01, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCOc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AXEDFADFROXMCZ-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 619.31, ALogP -0.95, HBA 14, HBD 7, PSA 278.12, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IVCDMZNEXSTYPU-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 635.32, ALogP -0.26, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc(F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CHNFEKRMOKHRTP-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 635.32, ALogP -0.26, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZZVKCNXEXXPUFN-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 696.23, ALogP 0.37, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccc(I)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BSXYCTKWYPJKSC-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 743.23, ALogP 0.21, HBA 13, HBD 7, PSA 268.89, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc(I)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XUECUURNOIRWRO-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 743.23, ALogP 0.21, HBA 13, HBD 7, PSA 268.89, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccc([N+](=O)[O-])c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VRMSKJWDXHXVTC-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 662.33, ALogP -0.49, HBA 15, HBD 7, PSA 312.03, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FDWSSYHSADJRQV-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 662.33, ALogP -0.49, HBA 15, HBD 7, PSA 312.03, QED 0.06
Compound (SMILES): COc1ccc(CCCO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: NIHFTZIOZPMEPG-VDHUWJSZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 647.36, ALogP -0.39, HBA 14, HBD 7, PSA 278.12, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2cccnc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HSMPKTMBTKQCEP-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 618.32, ALogP -1, HBA 14, HBD 7, PSA 281.78, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccncc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GDYLVBZFJDZQBP-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 618.32, ALogP -1, HBA 14, HBD 7, PSA 281.78, QED 0.08
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccsc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: SGLXVPVUSHCSPV-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 623.36, ALogP -0.33, HBA 14, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): C#CCCCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CYLHTYSEZSCXEN-OJAKKHQRSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 565.26, ALogP -1.62, HBA 13, HBD 7, PSA 268.89, QED 0.06
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: MXBRGZVUXNVHNI-CWJKEVGVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 667.39, ALogP 0.76, HBA 13, HBD 7, PSA 268.89, QED 0.08
Compound (SMILES): N#CC(CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1)(c1ccccc1)c1ccccc1
InChIKey: YWGARZGMLXLDKP-JMJGKCIBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 718.44, ALogP 0.87, HBA 14, HBD 7, PSA 292.68, QED 0.07
Compound (SMILES): C#CCCNC(=O)COc1ccc(CCCO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: XFDQWGJBBWWSOY-RLLPEYFOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 742.46, ALogP -0.88, HBA 15, HBD 8, PSA 307.22, QED 0.04
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCNC(=O)COc5ccc(CCCO/N=c6/ccn([C@@H]7O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]7O)c(=O)[nH]6)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: CYHLQEIGNQACKC-FDZRIHCXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1401.13
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCn1cc(CCNC(=O)COc2ccc(CCCO/N=c3/ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c(=O)[nH]3)cc2)nn1
InChIKey: IKFGJXBDIZQEHP-NJFIWEGUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1388.01
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OCCCc5ccccc5)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: FNDQFKHGGXLPEC-MQCKZRQRSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells by functional assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 923.5, ALogP -2.09, HBA 22, HBD 10, PSA 408.97, QED 0.04
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc/c(=N/OCCCc4ccccc4)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QMCHGCVSODSXDQ-ZHELWVPESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells by functional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.7
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCC(=O)O
InChIKey: VKGGBLHFFRIHKZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.25, ALogP 4.2, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl
InChIKey: PRVLDXXSZFOTAN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins
Measurement: IC50 = 74490 nM (pChEMBL 4.130000114440918)
Descriptors: MW 448.86, ALogP 4.23, HBA 4, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)c1ccco1
InChIKey: JHHKVXLMSCXJQL-GFCCVEGCSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins
Measurement: IC50 = 85560 nM (pChEMBL 4.070000171661377)
Descriptors: MW 230.26, ALogP 3.08, HBA 2, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCC(=O)O
InChIKey: UKVOBIBAHUBZSL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins
Measurement: IC50 = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.33, ALogP 3.76, HBA 6, HBD 2, PSA 101.51, QED 0.6
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc2ccccc2o1
InChIKey: PKATVOJAZAXYKC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Covalent inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 26790 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.39, ALogP 3.27, HBA 5, HBD 3, PSA 100.8, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: IPQVHKNNVQDDIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 1.07, HBA 9, HBD 0, PSA 106.34, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: PKFKDKFVTUQROS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.5, ALogP 0.73, HBA 9, HBD 1, PSA 115.13, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: XWGMUVNKTWJMLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.48, ALogP 1.15, HBA 9, HBD 0, PSA 112.33, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: ALRLDERWXNXYAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 416.51, ALogP 2.31, HBA 8, HBD 0, PSA 103.1, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GGYXTPXLKRXQEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 1.92, HBA 8, HBD 0, PSA 103.1, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QZCILLNIARLUIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.52, ALogP 1.12, HBA 9, HBD 1, PSA 115.13, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: JJYNPGHQGVEEBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.46, ALogP 0.37, HBA 9, HBD 2, PSA 137.91, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: QUEUNRRRUROGBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 0.74, HBA 10, HBD 1, PSA 124.36, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AGPXNGZWLCRYJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate by [gamma-33P]ATP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.44, ALogP 0.4, HBA 9, HBD 2, PSA 132.12, QED 0.59
Compound (SMILES): Cc1nn(C)c2nnc(S(C)(=O)=O)nc12
InChIKey: VSPGUBFMZHURBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.25, ALogP -0.53, HBA 7, HBD 0, PSA 90.63, QED 0.65
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccccc3)nc12
InChIKey: LBOQXFNECWMQQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.27, ALogP 1.81, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N[C@@H](C)COc1cccc2ncccc12
InChIKey: UZPWTPWMSHGTPC-ZDUSSCGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.34, ALogP 4.6, HBA 4, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): COc1ccccc1S(=O)(=O)N[C@@H](C)COc1cccc2ncccc12
InChIKey: MSUGUWYGWGMSQH-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.99, HBA 5, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): C[C@@H](COc1cccc2ncccc12)NS(=O)(=O)c1cccc(C#N)c1
InChIKey: MNCXDVKLTVJPOA-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.43, ALogP 2.85, HBA 5, HBD 1, PSA 92.08, QED 0.72
Compound (SMILES): C[C@@H](COc1cccc2ncccc12)NS(=O)(=O)c1ccccc1C#N
InChIKey: VKEHZZUYRMFQOC-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.85, HBA 5, HBD 1, PSA 92.08, QED 0.72
Compound (SMILES): C[C@@H](COc1cccc2ncccc12)NS(=O)(=O)c1ccccc1
InChIKey: VNJAYCLQSGFBOE-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.98, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C)COc2cccc3cnccc23)c(C)c1
InChIKey: DETYOPQTKWDFOS-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.47, ALogP 3.6, HBA 4, HBD 1, PSA 68.29, QED 0.72