lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
InChIKey: PQEYVSYUVWZHGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.31, ALogP 2.8, HBA 7, HBD 3, PSA 96.73, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3Br)c2cc1OC
InChIKey: SISGUZITZCYRMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3Cl)c2cc1OC
InChIKey: SNGRUTVDKDUHGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3C)c2cc1OC
InChIKey: XGAZFDOGFUNJQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3F)c2cc1OC
InChIKey: ARRUJZPOJKKPKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
InChIKey: IKZPPFXCBWIVPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1O
InChIKey: NTUNMKNXRUDCPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.34, ALogP 3.1, HBA 7, HBD 2, PSA 85.73, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)cc(F)c3)c2cc1OC
InChIKey: FASQTICQHQVOKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(C)cc(O)c3)c2cc1OC
InChIKey: AICWWSFUNVNYGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC
InChIKey: RNIXZCQWBPDHPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 315.3, ALogP 3.24, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)ccc3Cl)c2cc1OC
InChIKey: TXFSECOZKAKHMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)ccc3C)c2cc1OC
InChIKey: OYIGMLCBXUNGGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
InChIKey: FHZCSNTVCRCIKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 333.29, ALogP 3.37, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
InChIKey: QRUAIHIOEIIASP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(O)c3F)c2cc1OC
InChIKey: YYYBQWITTVLVFM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.29, ALogP 3.37, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3F)c2cc1OC
InChIKey: UXWNRDQAMADNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.29, ALogP 3.37, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc(O)c3F)c2cc1OC
InChIKey: UHKNINGWQKGQGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.75, ALogP 3.89, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3cc(F)cc(O)c3C)c2cc1OC
InChIKey: SILQLNZGVCITBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BVMMMLLTDUAVFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc(O)c3C)c2cc1OC
InChIKey: ROWBUVNWDDXPJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 4.06, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(O)c3Cl)c2cc1OC
InChIKey: XPEVSMSGIHLOSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 4.06, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc(O)c3Cl)c2cc1OC
InChIKey: HRTJYMQFXOXJOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3c(F)ccc(O)c3Cl)c2cc1OC
InChIKey: NRBCZVLKKQZZNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.75, ALogP 3.89, HBA 6, HBD 2, PSA 76.5, QED 0.74
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(O)c3)c2cc1OC
InChIKey: QYNCZDLVMQIFGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.12, HBA 6, HBD 1, PSA 67.71, QED 0.8
Compound (SMILES): COc1cc2ncnc(Oc3cccc(O)c3)c2cc1OC
InChIKey: NMJIPDOHEVXEHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.3, ALogP 3.14, HBA 6, HBD 1, PSA 73.7, QED 0.8
Compound (SMILES): COc1cc2ncnc(Sc3cccc(O)c3)c2cc1OC
InChIKey: VVXPVDHTIYRFQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.37, ALogP 3.5, HBA 6, HBD 1, PSA 64.47, QED 0.74
Compound (SMILES): COc1cc2ncnc(N3CCc4c(O)cccc43)c2cc1OC
InChIKey: UHEXEAPFOFJGNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 67.71, QED 0.8
Compound (SMILES): O=C1COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2N1CCCN1CCOCC1
InChIKey: OTFQIRDSLHXCMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) preincubated for 30 mins followed by addition of 2x ATP-substrate mixture measured after 1 hr by Kinase Glo luminescent kinase assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 471.92, ALogP 3.61, HBA 7, HBD 1, PSA 79.82, QED 0.59
Compound (SMILES): CS(=O)(=O)O.Cc1oc2c(O)c3c(c(O)c2c1C(=O)N1CC[C@H](N)C1)C(=O)c1ccccc1C3=O
InChIKey: DKTINRPQDJMJSR-PPHPATTJSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human MAP3K7 by flashplate based radiometric 33pan-quinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.39, ALogP 2.1, HBA 7, HBD 3, PSA 134.07, QED 0.41
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JZCVQLIASALOPP-FMIVXFBMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCOC2=O)cc1
InChIKey: TZQCWGJVIDIVCF-PKNBQFBNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 218.25, ALogP 2.42, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)CCO2
InChIKey: UKFPGYWBGLNLOJ-DHZHZOJOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 216.24, ALogP 1.95, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1
InChIKey: WBCONKPHYUGGFA-XYOKQWHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 230.26, ALogP 2.34, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): O=C1OCC/C1=C\c1ccc2ncsc2c1
InChIKey: FMOOGIYSVBVFIT-WEVVVXLNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 231.28, ALogP 2.63, HBA 4, HBD 0, PSA 39.19, QED 0.56
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCCO2
InChIKey: AGAPXMAFESZJGN-JXMROGBWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 232.24, ALogP 1.79, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CC1C/C(=C\c2ccc3ncsc3c2)C(=O)O1
InChIKey: MTQKRKLSQROTRY-BJMVGYQFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 245.3, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\NC(=O)SC2=O)cc1
InChIKey: HGZJFYKLDIBVKD-TWGQIWQCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIKey: ORGCJYCWFZQEFX-RMKNXTFCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
InChIKey: DMARRXYRWLAEFB-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.34, ALogP 2.11, HBA 4, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
InChIKey: TWNKLQGDXMYCCB-WTKPLQERSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 278.38, ALogP 2.79, HBA 5, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc2ncsc2c1
InChIKey: KVKWXEDCCDYLBI-BAQGIRSFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.33, ALogP 1.64, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: SPOXLGWYPOBCPZ-OEAKJJBVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 456.52, ALogP 5.24, HBA 3, HBD 1, PSA 61.39, QED 0.4
Compound (SMILES): O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: USPGQEVDVWVOTF-BUVRLJJBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 498.55, ALogP 5.07, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: BYMHEMITBJZMDH-MFKUBSTISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.6, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-ISGJEAITSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
InChIKey: DADKNPLCFNNWII-OEAKJJBVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.52, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C1COc2ccc(CN3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: YIJXPXUAVWVXFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5544 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.39, ALogP 4.39, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc2N1
InChIKey: BKJYVCPUKCJUBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6697 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.43, ALogP 3.58, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21
InChIKey: AXXQTTPUMYEBOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.55, ALogP 5.21, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1Cl
InChIKey: XEVLMTSZUBIPOS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of C-terminal His-V5 tagged human Notum expressed in human HEK293F cells harbouring TCF/LEF luciferase reporter gene assessed as activation of Wnt signaling using WNT3A as substrate by Steady-Glo luciferase assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.75, ALogP 2.83, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum using OPTS substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 300.79, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)c1
InChIKey: HDJKZMBKHFPSSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cncc3nc(-c4ccccc4)cnc23)cc1
InChIKey: GPWYEGZCLUSIDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): C=CCNC(=O)Nc1cncc2nc(-c3ccccc3)cnc12
InChIKey: ROVFNLCGTHSKOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): Fc1ccc(Nc2cncc3nc(-c4ccccc4)cnc23)cc1Cl
InChIKey: IUZVIJYTCSDYGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.78, ALogP 5.23, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)cncc3n2)cc1
InChIKey: VAIRWATWZQOTMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)cc1
InChIKey: FOGGTLYHDTZVPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3nc(-c4ccc(N5CCCCC5)cc4)cnc23)c1
InChIKey: SNSKMGFZGTWQSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MVWVWWBAONWJOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCNC(=O)Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: WALGXADGJIZYNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.83, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): C#Cc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: SZVCJSVITVKTQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 4.42, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nccc2nc(-c3ccccc3)cnc12
InChIKey: ZEYJXRCHEFTSTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1
InChIKey: MKYBMEVSJFNENA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc3nc(-c4ccccc4)cnc23)cc1
InChIKey: LEZPQBWEYFVLLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: XKTJJUVGORXSKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: UXNGTVMJGBIVEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCCCC5)cc4)nccc3n2)cc1
InChIKey: PQROQALKBIJILZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(N5CCOCC5)cc4)nccc3n2)cc1
InChIKey: SIQKTWQNQGTCLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COc1cccc(Nc2cc3nc(-c4ccccc4)cnc3cn2)c1
InChIKey: WDUHSVJZBUZHNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCCCC5)cc4)cc3n2)cc1
InChIKey: IPMWRJCOSJLTQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 17060 nM (pChEMBL 4.769999980926514)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n2)cc1
InChIKey: NFYWVJCAMOJHHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): c1ccc(-c2cnc3cc(Nc4ccc(N5CCCCC5)cc4)ncc3n2)cc1
InChIKey: BYHRBRFVUCUWQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: AXJTYBJJTVPELP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: UMKXZBLGOSKWKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 383.46, ALogP 4.27, HBA 6, HBD 1, PSA 63.17, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4cc(OC)ccc4OC)c3n2)cc1
InChIKey: UOJSYTFKPYHYHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
InChIKey: RTYGBULZXQMRLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
InChIKey: IKUXHAZDRPCANL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1
InChIKey: SZPJDPHRQQQTIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.48, ALogP 5.43, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): COc1cccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)c1
InChIKey: LMDPZAOXFSVSKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal His6-tagged human recombinant KDR (790 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): CCNC(=O)[C@@H](C)N
InChIKey: SKPCTMWFLGENTL-SCSAIBSYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 116.16, ALogP -0.53, HBA 2, HBD 2, PSA 55.12, QED 0.51
Compound (SMILES): CNCCN1CCC(C)CC1
InChIKey: OUCLILLLTYQVKW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 156.27, ALogP 0.94, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): CNCCN(C)C
InChIKey: HVOYZOQVDYHUPF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 102.18, ALogP -0.23, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: BFOHAEDJCBXVHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 538.7, ALogP 3.85, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JHARRMAYSVPENO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 552.72, ALogP 4.1, HBA 4, HBD 3, PSA 105.76, QED 0.26
Compound (SMILES): CS(=O)(=O)NC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: PDYWNBXTWVNQDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 498.65, ALogP 2.04, HBA 5, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: FMYZVNGLLMHTNV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 560.72, ALogP 3.47, HBA 5, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: GBFNBYMSXRCRBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 574.75, ALogP 3.61, HBA 5, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Cl
InChIKey: AWIFPDZSQINKHC-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.86, ALogP -1.14, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Cl)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: ARZRCJCTMNAFMV-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.96, ALogP 0.37, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: XXLSGXOKOYWUNH-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 455.31, ALogP -1.04, HBA 6, HBD 3, PSA 139.42, QED 0.5
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: INHQNOSKEMHHAM-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 469.34, ALogP -0.55, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): CCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: VSTITNSXQQZXDD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 483.37, ALogP -0.16, HBA 6, HBD 3, PSA 139.42, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Br)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: MCTSLSUHNRJPGD-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.41, ALogP 0.48, HBA 6, HBD 3, PSA 139.42, QED 0.45
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIKey: OFYWNYOFFZRGTD-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.31, ALogP -1.19, HBA 6, HBD 3, PSA 139.42, QED 0.42
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIKey: FEYNLKPAUFBURK-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 516.34, ALogP -0.71, HBA 6, HBD 3, PSA 139.42, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(I)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GMYRCIWZHZQFCB-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 578.41, ALogP 0.32, HBA 6, HBD 3, PSA 139.42, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Cl)[nH]c1Cl)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GRDMLSZQORSINF-HGNGGELXSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.28, ALogP -0.5, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: MNYJRTHLXBWSPD-LSJOCFKGSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 628.21, ALogP -0.59, HBA 6, HBD 3, PSA 139.42, QED 0.36
Compound (SMILES): CCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: MYMJQRIIXGBYRP-DLOVCJGASA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 642.24, ALogP -0.11, HBA 6, HBD 3, PSA 139.42, QED 0.36
Compound (SMILES): CCCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: ALUVNQTWFGBHRE-DRZSPHRISA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 656.26, ALogP 0.28, HBA 6, HBD 3, PSA 139.42, QED 0.35