lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CC(=O)O)cc(C)c1Oc1cc(C(C)C)c(=O)[nH]n1
InChIKey: WGHVGSIKRBXLGK-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 = 15640 nM (pChEMBL 4.809999942779541)
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 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 = 12000 nM (pChEMBL 4.920000076293945)
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 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 = 7010 nM (pChEMBL 5.150000095367432)
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 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 = 3280 nM (pChEMBL 5.480000019073486)
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 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 = 700 nM (pChEMBL 6.159999847412109)
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 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 = 780 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 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 = 700 nM (pChEMBL 6.159999847412109)
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 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 = 210 nM (pChEMBL 6.679999828338623)
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 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 = 4290 nM (pChEMBL 5.369999885559082)
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 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 = 750 nM (pChEMBL 6.119999885559082)
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 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 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.26, ALogP 3.98, HBA 4, HBD 2, PSA 83.05, QED 0.83
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 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 = 14390 nM (pChEMBL 4.840000152587891)
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 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 = 3740 nM (pChEMBL 5.429999828338623)
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 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 = 2750 nM (pChEMBL 5.559999942779541)
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 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 = 330 nM (pChEMBL 6.480000019073486)
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 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 = 1250 nM (pChEMBL 5.900000095367432)
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 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 = 410 nM (pChEMBL 6.389999866485596)
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 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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.25, ALogP 2.03, HBA 6, HBD 2, PSA 113.5, QED 0.69
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 PKCepsilon-induced phosphorylation of Elk1 in human HeLa cells after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.46, ALogP 4.26, HBA 7, HBD 2, PSA 103.54, QED 0.48
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as stimulation of [3H]inositol phosphate accumulation by liquid scintillation counting
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells by functional assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells by functional assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
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 L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.25, ALogP 4.2, HBA 5, HBD 1, PSA 68.65, QED 0.7
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: 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 = 7470 nM (pChEMBL 5.130000114440918)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 240.27, ALogP 1.81, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: SUTGKZMAEPWILY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.57, ALogP 4.84, HBA 5, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)nc2)c(C)c1
InChIKey: LPHVQLUOXSQBIZ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.57, ALogP 4.26, HBA 6, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): Cc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIKey: PIUWNHSAIGGEMZ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 462.62, ALogP 5.04, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccccc2)c(C)c1
InChIKey: AGWBORIZLLWBNO-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.59, ALogP 4.73, HBA 5, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cncnc2)c(C)c1
InChIKey: RDKUWKQHYBBWNX-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 450.57, ALogP 3.52, HBA 7, HBD 2, PSA 101.8, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccnc2)c(C)c1
InChIKey: VYFMOCBMVCTLNE-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.58, ALogP 4.12, HBA 6, HBD 2, PSA 88.91, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(Cl)cc2)c(C)c1
InChIKey: VCQHAAIFVBBOLJ-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 483.04, ALogP 5.38, HBA 5, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)c(C)c2)c(C)c1
InChIKey: PSMGISUWNBDOLL-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1
InChIKey: SHBLCUUJYNQTSS-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.62, ALogP 5.04, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNc2cccc3c2cnn3-c2ccc(F)cc2)C(C)C)c(C)c1
InChIKey: HBDNUMAGHBETOL-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.64, ALogP 5.5, HBA 5, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIKey: DVESYWZMHCDLRA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): COc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIKey: VNGDORSEOUWVLI-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.62, ALogP 4.74, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: GAWBCIJNUIGZPQ-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.59, ALogP 5.39, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(COc2cccc3c2cnn3-c2ccc(F)cc2)C(F)(F)F)c(C)c1
InChIKey: CWOMBRTYXRPCNC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.54, ALogP 5.38, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: MYWYNENZGUSROH-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 510.64, ALogP 4.87, HBA 7, HBD 2, PSA 93.84, QED 0.35
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
InChIKey: NUUMMLYSKRRLTQ-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.63, ALogP 4.27, HBA 8, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1
InChIKey: MKMJTAAVJXMHJQ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 517.66, ALogP 4.6, HBA 8, HBD 2, PSA 117.63, QED 0.35
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1cncnc1
InChIKey: OFWZQRCONYLMBB-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.63, ALogP 3.52, HBA 9, HBD 2, PSA 119.62, QED 0.38
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3ccccc3[nH]2)c[nH]1
InChIKey: LCRLPZUQHUDMCT-HWKANZROSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.32, ALogP 1.92, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1
InChIKey: HFMHYLCYABPWMX-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.31, ALogP 2.06, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): Cc1cn2c3c(cc(Cl)cc13)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: VVNHBZRFRXWLFQ-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.86, ALogP 3.15, HBA 3, HBD 0, PSA 28.48, QED 0.8
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MBYAMJFNDALRJQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: JBVRKZZSTULWTO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 330.82, ALogP 2.24, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: XDJFTOOYWJXAAZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 0, PSA 50.6, QED 0.84
Compound (SMILES): O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: UWHBCOHEASCLEA-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5-HT3A receptor expressed in HEK293 cells in presence of carbachol
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 312.37, ALogP 0.88, HBA 4, HBD 1, PSA 61.34, QED 0.85
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: LUCNVBJSQKSYBC-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 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.24, ALogP 1.01, HBA 5, HBD 2, PSA 89.1, QED 0.79
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: JXEMNKCPYYRJQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 281.34, ALogP 2.97, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1sc(-c2ccncc2)nc1O
InChIKey: PNSDVBGPTAZELB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 311.37, ALogP 2.84, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2Nc2nc(-c3ccncc3)sc21
InChIKey: FFCCROZCJQVMAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.34, ALogP 3.51, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): COc1nc(-c2ccncc2)sc1C(N)=O
InChIKey: NEDWQIXHNDQOOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 235.27, ALogP 1.31, HBA 5, HBD 1, PSA 78.1, QED 0.87
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CBKKASDTPQWIOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.23, ALogP 4.28, HBA 4, HBD 1, PSA 68.87, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1F
InChIKey: QXIBGYCOXZONOU-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 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.33, ALogP 2.09, HBA 6, HBD 2, PSA 107.78, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1C(F)(F)F
InChIKey: TVWGRFWTJOWJTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F
InChIKey: DJULSRMGLSGPAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 333.32, ALogP 2.23, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: YOIXUDZDAZSIKD-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 in human HCT116 cells assessed as reduction of MCM2 phosphorylation after 14 hrs
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: DDHMZMZQNLXNGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.82, ALogP 2.91, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CN(C)c1nc(-c2ccnc(N)n2)sc1C(N)=O
InChIKey: AMZPDXTVDDMRNP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin-E (unknown origin) using maltose binding protein as substrate by HTRF assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 264.31, ALogP 0.35, HBA 7, HBD 2, PSA 111.02, QED 0.83
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCc2ccc(Br)cc2)c1
InChIKey: NXPQSFVKBBHKOK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 33870 nM (pChEMBL 4.46999979019165)
Descriptors: MW 511.44, ALogP 5.21, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1)c1ccccc1
InChIKey: ZBOLBANDASCDQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3ccn(C)c3c2)cc1)c1ccccc1
InChIKey: XDFHXVKNTPVSFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36