lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: CVNFMOXXWTZVDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.52, ALogP 5.05, HBA 4, HBD 2, PSA 61.38, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(N)=O)ncc2[nH]1)C(F)(F)F
InChIKey: TYOOOSONZFYFLZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.44, ALogP 4.31, HBA 3, HBD 3, PSA 92, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F
InChIKey: OVDGYTOZNODCOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 488.5, ALogP 4.32, HBA 5, HBD 2, PSA 92.28, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: QDMKBJCCHCGTOQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.5, ALogP 4.6, HBA 4, HBD 2, PSA 61.38, QED 0.58
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: JNJSRSUVKCYZLN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1
InChIKey: KAEZOVLEAHIZGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: QGPHIACZTUTSAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.52, ALogP 4.75, HBA 5, HBD 2, PSA 70.61, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1
InChIKey: ZDRXNMVEXXVGIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.5, ALogP 4.31, HBA 5, HBD 3, PSA 81.61, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: KXMQLNZZFBQWDK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VDSMZEJGVOMCGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: BAOUXBDVAPNGRU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(C(N)=O)c1
InChIKey: CTEXWUFIJCMWCX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: ZDCRSQSGCDAAAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1
InChIKey: WGPUIGWWPPLBBA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: IWTKLSNKJDHVML-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.51, ALogP 3.27, HBA 5, HBD 3, PSA 126.14, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F
InChIKey: KFKJRDMWSDTAFQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.53, HBA 5, HBD 3, PSA 112.15, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: ZHDQJPLHDTXEKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 518.58, ALogP 3.57, HBA 6, HBD 2, PSA 117.19, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: NHDBZQPHSRUJIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 519.57, ALogP 2.82, HBA 6, HBD 3, PSA 143.21, QED 0.44
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O
InChIKey: OXRSLCFSOLYHEH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.5, ALogP 3.41, HBA 5, HBD 3, PSA 126.14, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1C(N)=O
InChIKey: UAYXTLWPZTYJEV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.96, ALogP 3.92, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): Cc1ccc(C(C)(C)CC(O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1
InChIKey: KBCDLIHQEVOPOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.54, ALogP 3.58, HBA 5, HBD 3, PSA 126.14, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: XDLANRATEHYNAI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.56, ALogP 4.19, HBA 5, HBD 3, PSA 126.14, QED 0.38
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cccc2c1S(=O)(=O)CC2
InChIKey: OXLAICHJWSSTJE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 530.59, ALogP 3.5, HBA 6, HBD 2, PSA 117.19, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Cl)cn1
InChIKey: YUMJYMLVVGYABE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 387.72, ALogP 2.68, HBA 6, HBD 1, PSA 76.72, QED 0.68
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cnnc1)c1ccc(F)cc1F
InChIKey: QRAMNBZTYLSISP-MGPLVRAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant MET using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc1OC
InChIKey: ONVVUEVVSLVBGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.37, ALogP 3.6, HBA 4, HBD 2, PSA 80, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc1
InChIKey: BJJZRZDESBEILL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 70.77, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)c1
InChIKey: DSQLZVNXJXQQGE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.37, ALogP 3.6, HBA 4, HBD 2, PSA 80, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)c(OC)c1
InChIKey: PEGLRWPDCZBRDM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)c(OC)c1OC
InChIKey: UXWVPDYFDADXSI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc1OC
InChIKey: GXFBYIMHHCRKIV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 3.99, HBA 4, HBD 2, PSA 80, QED 0.56
Compound (SMILES): O=c1[nH]cc(-c2c[nH]c3ccccc23)nc1-c1ccc2c(c1)OCO2
InChIKey: UKFOOOLOGXNLHO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.33, ALogP 3.31, HBA 4, HBD 2, PSA 80, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2c[nH]c3ccccc23)nc1-c1ccc(N2CCOCC2)cc1
InChIKey: XGWRRZDRVQFNFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.43, ALogP 3.42, HBA 4, HBD 2, PSA 74.01, QED 0.58
Compound (SMILES): O=c1[nH]cc(-c2c[nH]c3ccccc23)nc1-c1ccc(F)cc1
InChIKey: GMZJZNLXZRFAOB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.31, ALogP 3.72, HBA 2, HBD 2, PSA 61.54, QED 0.59
Compound (SMILES): CCc1ccc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc1
InChIKey: NBFSHMQYEYELMX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 4.15, HBA 2, HBD 2, PSA 61.54, QED 0.6
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccc(O)cc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: ILINNDGNZFNSHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using poly(Glu,Tyr) substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.4, ALogP 3.32, HBA 6, HBD 3, PSA 109.46, QED 0.48
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccc(C)cc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: BAJXJKMGTOHSDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 3.92, HBA 5, HBD 2, PSA 89.23, QED 0.54
Compound (SMILES): COc1cc(-c2nc(-c3cn(C)c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: JOGPBZFNAVWJTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.43, ALogP 3.62, HBA 6, HBD 1, PSA 78.37, QED 0.56
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4cc(F)ccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: ISYMPXVGTFBLQG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 395.39, ALogP 3.75, HBA 5, HBD 2, PSA 89.23, QED 0.54
Compound (SMILES): COc1ccc2c(-c3c[nH]c(=O)c(-c4cc(OC)c(OC)c(OC)c4)n3)c[nH]c2c1
InChIKey: FSSVUOAMGLPSIE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.43, ALogP 3.62, HBA 6, HBD 2, PSA 98.46, QED 0.51
Compound (SMILES): COC(=O)c1ccc2c(-c3c[nH]c(=O)c(-c4cc(OC)c(OC)c(OC)c4)n3)c[nH]c2c1
InChIKey: DPAVBVHQDPOSHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.44, ALogP 3.4, HBA 7, HBD 2, PSA 115.53, QED 0.45
Compound (SMILES): COc1cc(-c2nc(-c3coc4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: GCFQRPUJLJGDNQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.38, ALogP 3.88, HBA 6, HBD 1, PSA 86.58, QED 0.57
Compound (SMILES): COc1cc(-c2nc(-c3cnc4ccccc4c3)c[nH]c2=O)cc(OC)c1OC
InChIKey: RYGQNCTZNULCOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 389.41, ALogP 3.68, HBA 6, HBD 1, PSA 86.33, QED 0.56
Compound (SMILES): COc1cc(-c2nc(-c3cccc4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: IGHPALICTFKDJB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.42, ALogP 4.28, HBA 5, HBD 1, PSA 73.44, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc4ccccc4c3)c[nH]c2=O)cc(OC)c1OC
InChIKey: KJFYOTWIEBSXOE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.42, ALogP 4.28, HBA 5, HBD 1, PSA 73.44, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccoc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: KXTSOUHBHGQPGH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.32, ALogP 2.72, HBA 6, HBD 1, PSA 86.58, QED 0.77
Compound (SMILES): COc1cc(-c2nc(-c3ccsc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: SJXPTBKJNMSAFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 3.19, HBA 6, HBD 1, PSA 73.44, QED 0.77
Compound (SMILES): COc1cc(-c2nc(-c3cccnc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: QBPRTPTUVRCMLX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.35, ALogP 2.52, HBA 6, HBD 1, PSA 86.33, QED 0.77
Compound (SMILES): COc1cc(-c2nc(-c3ccc[nH]3)c[nH]c2=O)cc(OC)c1OC
InChIKey: AVOIQQJJYHRELQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.34, ALogP 2.46, HBA 5, HBD 2, PSA 89.23, QED 0.75
Compound (SMILES): COc1ccc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: DZLJQGOPPJWNBC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.39, ALogP 3.14, HBA 6, HBD 1, PSA 82.67, QED 0.72
Compound (SMILES): COc1cccc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIKey: OEQWBDUPGNATTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using poly(Glu,Tyr) substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 368.39, ALogP 3.14, HBA 6, HBD 1, PSA 82.67, QED 0.72
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Cl)cc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: COFNYVWCHZZZJI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.81, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): COc1cc(-c2nc(-c3cccc(Cl)c3)c[nH]c2=O)cc(OC)c1OC
InChIKey: TVHBNAVDYMOCTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using poly(Glu,Tyr) substrate
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 372.81, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3Cl)c[nH]c2=O)cc(OC)c1OC
InChIKey: HQPHBJQSXSCCLE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.81, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): COc1cc(-c2nc(-c3ccc(O)cc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: HKJTXJSNNOJDKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using poly(Glu,Tyr) substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.36, ALogP 2.84, HBA 6, HBD 2, PSA 93.67, QED 0.73
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3O)c[nH]c2=O)cc(OC)c1OC
InChIKey: GKRMHRGOHYYUBY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.36, ALogP 2.84, HBA 6, HBD 2, PSA 93.67, QED 0.73
Compound (SMILES): COc1ccc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)c(F)c1
InChIKey: PSCDMLVKUZZXAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.38, ALogP 3.28, HBA 6, HBD 1, PSA 82.67, QED 0.7
Compound (SMILES): COc1cc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)ccc1O
InChIKey: XRMSZZGPKBSNTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using poly(Glu,Tyr) substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.39, ALogP 2.84, HBA 7, HBD 2, PSA 102.9, QED 0.67
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: CXRNTHYDCWARFR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.36, ALogP 3.13, HBA 5, HBD 1, PSA 73.44, QED 0.77
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c(C)[nH]c2=O)cc(OC)c1OC
InChIKey: SKOHQMIWMJGAEO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 3.92, HBA 5, HBD 2, PSA 89.23, QED 0.54
Compound (SMILES): COc1cc(-c2c[nH]c(=O)c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC
InChIKey: HWWLTZJUBSVGQC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIKey: IJPFFIAGVZVCKR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.45, ALogP 4.23, HBA 3, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): CN(CCOc1ccc(F)cc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChIKey: OAKYILGOKPISAD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.44, ALogP 4.36, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCc2ccccc2CC1
InChIKey: VEOHQJNDOVQSRE-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.35, ALogP 3.02, HBA 2, HBD 2, PSA 69.64, QED 0.9
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccccc1C(F)(F)F
InChIKey: FZHCLIBKRSBMCJ-HALDLXJZSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.36, ALogP 4.28, HBA 2, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]2c1ccccc1C(F)(F)F
InChIKey: FZHCLIBKRSBMCJ-XOIINTDNSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.36, ALogP 4.28, HBA 2, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CC2(C1)CN(c1ccccc1C(F)(F)F)C2
InChIKey: GQZMIPOABTVFTH-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.38, ALogP 3.76, HBA 3, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CC(c2ccccc2C(F)(F)F)C1
InChIKey: XGUPFQPFPDZCCL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.32, ALogP 4.03, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CC(Oc2ccccc2C(F)(F)F)C1
InChIKey: OWXQLCNXSSJBCG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.32, ALogP 3.7, HBA 3, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: LTJHJZHKOPRHQB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.42, ALogP 3.9, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZZZMLSGWZAFWHA-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.42, ALogP 5.06, HBA 2, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)=C[C@H]2C1
InChIKey: BPWHXOFCSIQNNP-LSDHHAIUSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 416.4, ALogP 4.97, HBA 2, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZZZMLSGWZAFWHA-QDMKHBRRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.42, ALogP 5.06, HBA 2, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JLVUZSRCFYVLQG-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.4, ALogP 5.2, HBA 2, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: ACIYUYIAZNHVED-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 170.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.44, ALogP 5.07, HBA 3, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZURQJVZWXQJVGJ-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 328.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.86, ALogP 5.71, HBA 2, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: QTEQNMQSANNRQL-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 163.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 496.51, ALogP 4.46, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: MDWUZADCYVCQNO-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): O=C(O)c1cnccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JZWRBLGQVCTHKC-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
InChIKey: KGAYRJHUIIQQLX-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.43, ALogP 4.76, HBA 3, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(O)c1cnncc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: OAIRCWVKNKXXQY-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.39, ALogP 3.85, HBA 4, HBD 2, PSA 95.42, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: TZVUBIRWQZBTNW-CNDDSTCGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 356.34, ALogP 2.93, HBA 2, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): C[C@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)C(=O)O
InChIKey: XVOUOYDYCXZUHD-ZDEQEGDKSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.37, ALogP 3.31, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)C(=O)O
InChIKey: XVOUOYDYCXZUHD-LPWJVIDDSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.37, ALogP 3.31, HBA 2, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): O=C(O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)c1ccccc1
InChIKey: IMSUFFXERQWSIB-LJCCNALRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.44, ALogP 4.67, HBA 2, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=C(O)[C@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)c1ccccc1
InChIKey: IMSUFFXERQWSIB-PDOICOKGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.44, ALogP 4.67, HBA 2, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): CC(=O)P(=O)(O)OCc1ccccc1
InChIKey: FBOBEABBTWLGJT-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UJP3
Assay: Inhibition of Escherichia coli DXS
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 214.16, ALogP 1.94, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): CC(C)(C(=O)O)C(=O)N(O)Cc1ccccc1Cl
InChIKey: RTMXKIHHTGBMAP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Haemophilus influenzae (strain 86-028NP)
UniProt: Q4QKG6
Assay: Inhibition of Haemophilus influenzae DXS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.7, ALogP 2.17, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CC(C)(CO)C(=O)N(O)Cc1ccccc1Cl
InChIKey: PIYIYBKUWPMENA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Haemophilus influenzae (strain 86-028NP)
UniProt: Q4QKG6
Assay: Inhibition of Haemophilus influenzae DXS
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 257.72, ALogP 2.08, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): Nc1nc(=O)n(C2CCCS2)cc1C#CCNS(=O)(=O)C1CC1
InChIKey: DXQFIQXYAWBCLC-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P62615
Assay: Inhibition of IspE expressed in Escherichia coli incubated for 30 mins by microplate reader assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.46, ALogP 0.28, HBA 7, HBD 2, PSA 107.08, QED 0.75
Compound (SMILES): O=c1c2ccccc2nc(-c2cccnc2)n1-c1ccc(Br)cn1
InChIKey: QJKZOSXRWXOYNF-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human C-terminal His tagged G6PD overexpressed in Escherichia coli BL21
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.22, ALogP 3.61, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)cc3c(=O)[nH]2)c1
InChIKey: HVOMKUJEQKHPFY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.31, ALogP 2, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)c1
InChIKey: REMCEJAOJUCELM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.32, ALogP 2.88, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(OC)cc3c(=O)[nH]2)c1
InChIKey: OIMZMIJFLZMLSP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.35, ALogP 1.87, HBA 5, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): CCOc1ccc2nc(C(=O)NCc3cccc(OC)c3)[nH]c(=O)c2c1
InChIKey: PHJGGEHZZVXZND-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 353.38, ALogP 2.26, HBA 5, HBD 2, PSA 93.31, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(OC(F)(F)F)cc3c(=O)[nH]2)c1
InChIKey: ZJQWENDJJKTQSF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.32, ALogP 2.76, HBA 5, HBD 2, PSA 93.31, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(OCc4ccccc4)cc3c(=O)[nH]2)c1
InChIKey: MSWSZPSKFBASHC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.45, ALogP 3.44, HBA 5, HBD 2, PSA 93.31, QED 0.48
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(SC)cc3c(=O)[nH]2)c1
InChIKey: GGHZJASRBSUJRQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 355.42, ALogP 2.58, HBA 5, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(S(C)(=O)=O)cc3c(=O)[nH]2)c1
InChIKey: KQUNSKKCBZIYQL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.42, ALogP 1.27, HBA 6, HBD 2, PSA 118.22, QED 0.68
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(-c4ccccc4)cc3c(=O)[nH]2)c1
InChIKey: GZQLMXQWTJLZEA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 385.42, ALogP 3.53, HBA 4, HBD 2, PSA 84.08, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(C#N)cc3c(=O)[nH]2)c1
InChIKey: CHFPYKCGXBJWBP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 334.34, ALogP 1.73, HBA 5, HBD 2, PSA 107.87, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cc(OC)ccc3c(=O)[nH]2)c1
InChIKey: YKJPMZXVIFUFPW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.35, ALogP 1.87, HBA 5, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2nc3c(OC)cccc3c(=O)[nH]2)c1
InChIKey: WVWASINMLXIOTI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 1.87, HBA 5, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(F)c3c(=O)[nH]2)c1
InChIKey: VPGPVHGVMYSIGU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.31, ALogP 2, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OC)c3c(=O)[nH]2)c1
InChIKey: DMYYEEBDCYKOBI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.35, ALogP 1.87, HBA 5, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(C#N)c3c(=O)[nH]2)c1
InChIKey: FFZPLZVSLOXRLU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 334.34, ALogP 1.73, HBA 5, HBD 2, PSA 107.87, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIKey: UXPARTXXBHEYPC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.42, ALogP 3.53, HBA 4, HBD 2, PSA 84.08, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(Oc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: YYTBKOFXYKJOTN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 401.42, ALogP 3.65, HBA 5, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: WKVLYLHDNHKUCD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 415.45, ALogP 3.44, HBA 5, HBD 2, PSA 93.31, QED 0.48
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OCCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: LRDPWSZONBEJTO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 429.48, ALogP 3.48, HBA 5, HBD 2, PSA 93.31, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OCCCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: LDNNWMRHFHSZRE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 443.5, ALogP 3.87, HBA 5, HBD 2, PSA 93.31, QED 0.38