lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFJDXKMPVPOSFC-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.51, ALogP 3.03, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CC(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXYLZBTXCBUSJH-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.54, ALogP 3.59, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: ZVPKXROCOKUPBT-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.56, ALogP 2.3, HBA 7, HBD 3, PSA 113.02, QED 0.36
Compound (SMILES): CN(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NNFVDZPMKBJSBI-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.52, ALogP 2.53, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(C3CC3)nc3ccccc23)cc1
InChIKey: JKAWMUJNISILHP-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.52, ALogP 3.34, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): Cc1cnc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: XKRVFVOPYXCFOD-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): Cc1nc2ccccc2c(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c1C
InChIKey: XZEHDMODAFCGLX-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.51, ALogP 3.08, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CCc1c(C)nc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: GQIOUHRIPZEFMT-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.54, ALogP 3.34, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)CCC3)cc1
InChIKey: PXOOBCXHHRLMFT-XUZZJYLKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.52, ALogP 2.95, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)COC3)cc1
InChIKey: VCLBYIDCEBFPME-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.49, ALogP 2.5, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)OCC3)cc1
InChIKey: MFRQARGKGNZAFB-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.49, ALogP 2.4, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Oc1ccc([C@@H]2CCc3cc(O)ccc3O2)cc1
InChIKey: PULOCCRMJJNDDU-AWEZNQCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1
InChIKey: SHUMXHZGMOYSRM-FRQCXROJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 296.37, ALogP 4.51, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1
InChIKey: IXTYIAPVUSDHLB-SQGPQFPESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 310.39, ALogP 4.9, HBA 3, HBD 2, PSA 49.69, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)[C@H]1CCC[C@H]1[C@@H](c1ccccc1)O2
InChIKey: XJXOQXSHVJMJAL-HDMKZQKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 266.34, ALogP 4.41, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1cccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)c1
InChIKey: LMFHDCLCGCICJP-HDMKZQKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3ccccc3[C@H]3CCC[C@H]32)cc1
InChIKey: KUGZPMBUEPNCPY-QGPMSJSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 266.34, ALogP 4.41, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3cccc(O)c3[C@H]3CCC[C@H]32)cc1
InChIKey: FSYFYSFYUHBIHE-PMUMKWKESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H]3CCC[C@H]32)cc1
InChIKey: LMUNODOQEZZWLA-QGPMSJSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCO[C@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: SEKXQBPSFURDHT-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.63, ALogP 5.48, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: SEKXQBPSFURDHT-AMVUTOCUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.63, ALogP 5.48, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)Nc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: GBGKGYNUQBUPJV-BBMPLOMVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 463.6, ALogP 5.81, HBA 4, HBD 2, PSA 67.79, QED 0.35
Compound (SMILES): CCO[C@H](Cc1ccc(CCC(OC(=S)NCCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: ANDWFMXOLLQHHC-SSYAZFEXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 491.65, ALogP 5.53, HBA 4, HBD 2, PSA 67.79, QED 0.31
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: ANDWFMXOLLQHHC-GEVKEYJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.65, ALogP 5.53, HBA 4, HBD 2, PSA 67.79, QED 0.31
Compound (SMILES): CCO[C@H](Cc1ccc(CCC(OC(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O
InChIKey: RJBMVGPWWMWGNI-YPJJGMIRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.73, ALogP 6.78, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O
InChIKey: RJBMVGPWWMWGNI-XIJSCUBXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.73, ALogP 6.78, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
InChIKey: ZOHQSCNHRHDDJA-LBAQZLPGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.56, ALogP 4.3, HBA 4, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
InChIKey: YPMQGWDAIMUHGN-KEKNWZKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.58, ALogP 4.69, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCCCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
InChIKey: JFTBKMDJSWUJRO-WCSIJFPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 443.61, ALogP 5.08, HBA 4, HBD 2, PSA 67.79, QED 0.33
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCC2CCCCC2)c2ccccc2)cc1)C(=O)O
InChIKey: RGZOJUIBEVPUBK-AMVUTOCUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 483.67, ALogP 5.86, HBA 4, HBD 2, PSA 67.79, QED 0.37
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(O)c2ccccc2)cc1)C(=O)O
InChIKey: HFOVQASTMIIFQS-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.41, ALogP 3.39, HBA 3, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=O)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: LLUHFZCVLVLENB-AMVUTOCUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.56, ALogP 5.32, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(CCCOC(=S)NCc2ccccc2)cc1)C(=O)O
InChIKey: USPTZSXVIKAREO-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.53, ALogP 3.74, HBA 4, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: DZAUZMTZRSMYAI-SKCDSABHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 479.6, ALogP 4.93, HBA 5, HBD 2, PSA 77.02, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccccn1
InChIKey: JGXHIVBAKQWZHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cccnc1
InChIKey: UWOUZWGUADFEJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1
InChIKey: RDCNEJGSOLCHQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC1C=C2OCOC2=C(CCn2nccc2C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SWFNWUPRJMPYDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.36, HBA 5, HBD 1, PSA 65.38, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccc(F)c(F)c1
InChIKey: NYXWBCCABNTOHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 4.31, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(CCn2nccc2C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: JPFXCNWNCKMRRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.05, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cnoc1
InChIKey: VNEZUFFYPVNFQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.02, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1noc2ccccc12
InChIKey: JNVJONNEWQUJDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.17, HBA 5, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1c[nH]cn1
InChIKey: GLBKHCBIGFSSDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 2.75, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: ZAMPINLTBPKGEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: SWHBXSXTFLWDOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.4, ALogP 3.34, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: PPTQGESVTYQYST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccnn1CCc1ccncc1
InChIKey: JPYJLCWJVPPQLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: ZYNVSINHORTDLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.79, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: AGXYJGOJFCYJET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: MXTUGQFJAIVHPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.42, ALogP 3.9, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: ZQMOJOUXEQJPKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.44, ALogP 4.44, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: UJTNKVJVBJAUGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 384.44, ALogP 4.57, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: XWEDFPBVINMQJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 4.35, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccnn1CCc1ccncc1
InChIKey: UXBBSNXOJUJAHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.39, ALogP 3.32, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccnn1CCc1ccncc1
InChIKey: PHQCLGWHZXXATF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccnn1CCc1ccncc1
InChIKey: INNPANJJWBVKGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccnn1CCc1ccncc1
InChIKey: DJJYHZWDFKFCCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: LMEHSVKTVLMKTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: WTMHZXCWPPHFNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 361.23, ALogP 4.08, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1OC
InChIKey: WWNRAVJSUQOMKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 352.39, ALogP 2.79, HBA 6, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(CCc2ccncc2)n1
InChIKey: JLBOPYOYNAUDRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.81, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(CCc2ccncc2)n1
InChIKey: DSQXDCOUMXLWBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.37, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): Cc1nn(CCc2ccncc2)c(C(=O)Nc2ccc(Cl)cc2)c1C
InChIKey: QXAAHBYYWKTSEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.04, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1nn(CCc2ccncc2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1C
InChIKey: PLMVMDVXAIKLJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 4.29, HBA 5, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2n1CCc1ccncc1
InChIKey: ZTPQSJRVUNOPLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 5.18, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2n1CCc1ccncc1
InChIKey: CADQDVLTKKUDEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.41, ALogP 5.43, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nccn1CCc1ccncc1
InChIKey: OFWSGBWSZRZVNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nccn1CCc1ccncc1
InChIKey: WYMKZFJEWIGFNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nccn1CCc1ccncc1
InChIKey: GZHVVLBJMXPWOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CC1
InChIKey: UWSRGZKDCQTRNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 322.49, ALogP 6.68, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCC1
InChIKey: BPDUKOOBZHBPTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 350.55, ALogP 7.46, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCCC1
InChIKey: FQXHXCCEMXXMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.57, ALogP 7.85, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nccn2CCc2ccncc2)cc1
InChIKey: IEXXSKYIEAIGJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccn1CCc1ccncc1
InChIKey: OKBDLJGOXQKXRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: RFZRAPHBUCHNTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 4.58, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): COC(=O)C(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: RNYZUXUUYUNVSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.38, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: VLLMKJWVQDJUPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.4, ALogP 4.82, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: JLJQXGIPZWPNBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.84, ALogP 5.6, HBA 4, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): COC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: MEQFGAHLVVEHPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nnnn1CCc1ccncc1
InChIKey: LDKBYKZJBJZJKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.76, ALogP 2.22, HBA 6, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nnnn1CCc1ccncc1
InChIKey: ZASYBODFQONKMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.32, ALogP 2.58, HBA 6, HBD 1, PSA 85.59, QED 0.75
Compound (SMILES): COC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: LQPGASJGMFSFJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.49, ALogP 5.69, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)C(=O)O)cc2O)c1
InChIKey: PWIPXOFDSUFNJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 4.04, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nnnn1CCc1ccncc1
InChIKey: FEWMFGPKLALZPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.31, ALogP 2.46, HBA 7, HBD 1, PSA 94.82, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nnnn2CCc2ccncc2)cc1
InChIKey: CUSDBFVJPPIHLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 2.86, HBA 6, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nnnn1CCc1ccncc1
InChIKey: XRWIVYMHRAOULG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.76, ALogP 3.24, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCC(=O)O)cc2O)c1
InChIKey: OFDXMJFVMFOXTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.46, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CO)cc2O)c1
InChIKey: MSSSTARAYFRCHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.37, ALogP 3.95, HBA 2, HBD 2, PSA 40.46, QED 0.89
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1
InChIKey: LSIFOXOHYXFJLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 298.43, ALogP 4.73, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)(C)CCCCCO)cc2O)c1
InChIKey: KBUXHQXGHLRKGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 326.48, ALogP 5.51, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CNC(=O)C(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: LAAONBCKIVBWHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): CNC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: KOOWOHRTUITIEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.45, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CNC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: AOKBDJJFRJTNHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.51, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2c(C)cccc2C)c(O)c1
InChIKey: ZQPMCNQIPGKBNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)ccc2C)c(O)c1
InChIKey: JXNJMTHLHFQGCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(C)c2C)c(O)c1
InChIKey: XINMHXWZKADMAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(C)c(C)c2)c(O)c1
InChIKey: LMEZPWVLGRGADY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccccc2OC)c(O)c1
InChIKey: WXRCAYBWSXUGLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 326.48, ALogP 6.32, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(OC)c2OC)c(O)c1
InChIKey: UNAZCDOAHNJXRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 356.51, ALogP 6.32, HBA 3, HBD 1, PSA 38.69, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(OC)c2)c(O)c1
InChIKey: XKFBIUKAHKJONV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.48, ALogP 6.32, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: WLPATBCIJAUBDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.51, ALogP 6.32, HBA 3, HBD 1, PSA 38.69, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccccc2N)c(O)c1
InChIKey: QCCUOHALIFFEGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.47, ALogP 5.89, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(N)c2)c(O)c1
InChIKey: GWRWPRMABCQODZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.47, ALogP 5.89, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(N)cc2)c(O)c1
InChIKey: SDBAMIYHTMYHHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 311.47, ALogP 5.89, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(C#N)c2)c(O)c1
InChIKey: KORIJNDQHZIIMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 321.46, ALogP 6.18, HBA 2, HBD 1, PSA 44.02, QED 0.62
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2ccc(C#N)cc2)c(O)c1
InChIKey: VCLQHVSMWNAQAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.46, ALogP 6.18, HBA 2, HBD 1, PSA 44.02, QED 0.62
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccc(C(=O)O)c2)c(O)c1
InChIKey: BSCVBLAAUQIHKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.46, ALogP 6.01, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1
InChIKey: OYBDWAVFBKZYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.44, ALogP 5.7, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: DFADCSLRGAABGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.54, ALogP 7.23, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(N)c1
InChIKey: FEKVZTHBMWTSGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.52, ALogP 6.8, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)OC)c1
InChIKey: ATQBEVHJBCBHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 366.55, ALogP 7.01, HBA 2, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(N)=O)c1
InChIKey: LNMXFLRYDCKUKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 351.53, ALogP 6.32, HBA 1, HBD 1, PSA 43.09, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)O)c1
InChIKey: LWPHMYDSUBVSCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CO)c1
InChIKey: VIUVURBDFPEWAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 338.54, ALogP 6.71, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CN)c1
InChIKey: YUVZBCCANMFAPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.55, ALogP 6.68, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)NC(C)C)c1
InChIKey: BASPSAYDSSJKCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.62, ALogP 7.36, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(COC(=O)CN2CCOCC2)c1
InChIKey: VHSKEFYYLMRWNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 465.68, ALogP 6.59, HBA 4, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CN2CCOCC2)c1
InChIKey: QDAVQSPQPFSTKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.64, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.76, ALogP 4.02, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): CN(C(=O)c1ccnn1CCc1ccncc1)c1ccc(Cl)cc1
InChIKey: FPIUDGOEYQQEHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.45, HBA 4, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(O)ccc3-4)cc2)cc1
InChIKey: YHNRFNJYCLUDHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.38, ALogP 4.73, HBA 3, HBD 3, PSA 69.14, QED 0.44
Compound (SMILES): OCc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: BOURELVCLKFSSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 3, PSA 69.14, QED 0.45
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12
InChIKey: GZOYOEIHAGHGFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 565.41, ALogP 3.87, HBA 8, HBD 2, PSA 125.89, QED 0.31