lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2Cl)cc1
InChIKey: ZYQYZHLRFTUUIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1
InChIKey: LRBWQUWEXVLAOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.83, ALogP 4.29, HBA 4, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1
InChIKey: HVDKZEVLVRMKJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.8, ALogP 4.5, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: CNGUERNKNNKCCR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 382.8, ALogP 4.5, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: NRHLTNNRCQOFMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.15, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UYUPOQDZJBPUTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 359.6, ALogP 4.02, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CWISRDFYKNBKMA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.41, ALogP 4.12, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccccc1
InChIKey: IGVRDNCZCPXENL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.29, ALogP 2.39, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NO)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: NFEAFZINXHGOQE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.37, ALogP 1.92, HBA 5, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): CC1Sc2ccc(C(=O)NO)cc2NC1=O
InChIKey: GIAXUWZVCYGXKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C1CCSc2ccc(C(=O)NO)cc2N1
InChIKey: IHRMVRSHVCKOFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1
InChIKey: XIEKMGSSUSEMGG-ZUKKLESISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 708.66, ALogP 6.5, HBA 7, HBD 1, PSA 122.16, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1
InChIKey: UHPAFPKCOMSYMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.47, ALogP 4.24, HBA 7, HBD 3, PSA 125.55, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1F
InChIKey: ILBNLHRNSBVYOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.46, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccc(F)c1
InChIKey: NAMHUPSTGXJBQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.46, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccc(F)cc1
InChIKey: HWTHWPBGOLUDQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 497.46, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccnc1
InChIKey: JTESGLUEGOKQOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.46, ALogP 3.63, HBA 8, HBD 3, PSA 138.44, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccn1
InChIKey: AVXOLCIHZKRJSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.46, ALogP 3.63, HBA 8, HBD 3, PSA 138.44, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccs1
InChIKey: AUPADWFQWOIWBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.5, ALogP 4.3, HBA 8, HBD 3, PSA 125.55, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1nccs1
InChIKey: XKEIGURBFSAWSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.49, ALogP 3.69, HBA 9, HBD 3, PSA 138.44, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cn[nH]c1
InChIKey: ZFTVIODRJLZDMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.44, ALogP 2.96, HBA 8, HBD 4, PSA 154.23, QED 0.3
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2F)cn1
InChIKey: MFGDWGYOUFSTFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.46, ALogP 2.97, HBA 9, HBD 3, PSA 143.37, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: WCNKFDYACPTVPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.4, ALogP 2.81, HBA 7, HBD 3, PSA 125.55, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: ZCFRMOFRDWXLRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.46, ALogP 3.59, HBA 7, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: PWEHFDUGZVTNNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.4, ALogP 3.74, HBA 7, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: QWFFFUZGWWOIMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 459.48, ALogP 3.83, HBA 7, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): O=S(=O)(CC1CC1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: YPINALOZMFRIOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.47, ALogP 3.59, HBA 7, HBD 3, PSA 125.55, QED 0.39
Compound (SMILES): CC(C)(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: SMQPPWBGDWYCFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.51, ALogP 4.22, HBA 7, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: KXZXQWZNHDHQET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 493.5, ALogP 4.38, HBA 7, HBD 3, PSA 125.55, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: LJGJKSMJLUENHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 445.46, ALogP 3.59, HBA 7, HBD 3, PSA 125.55, QED 0.41
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: XMFJRQPXMQXCTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.48, ALogP 3.98, HBA 7, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: KASOTWCGKVLVEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.51, ALogP 4.37, HBA 7, HBD 3, PSA 125.55, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CC1
InChIKey: SMMQTLKZQUWOFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.44, ALogP 3.34, HBA 7, HBD 3, PSA 125.55, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCC1
InChIKey: JONADRDDUBKXHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 457.47, ALogP 3.73, HBA 7, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCCC1
InChIKey: JYFROOXDYMGYMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.49, ALogP 4.12, HBA 7, HBD 3, PSA 125.55, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCOC1
InChIKey: FVFZJRXMBNFYKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 473.47, ALogP 2.97, HBA 8, HBD 3, PSA 134.78, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCCCC1
InChIKey: HELVMFLMFAYVHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 485.52, ALogP 4.51, HBA 7, HBD 3, PSA 125.55, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)C1CCOCC1
InChIKey: STVYRNAAKPYOJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.49, ALogP 3.36, HBA 8, HBD 3, PSA 134.78, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: DFMZBEXLPWVTSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 446.44, ALogP 2.65, HBA 7, HBD 3, PSA 128.79, QED 0.42
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: AFSMOIAGUMMQNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 460.47, ALogP 3.05, HBA 7, HBD 3, PSA 128.79, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
InChIKey: QKCAIQUAPOMAIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 474.5, ALogP 3.44, HBA 7, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCCC1
InChIKey: KBAJWXYBQYEMSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.48, ALogP 3.19, HBA 7, HBD 3, PSA 128.79, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCCCC1
InChIKey: IZHJQYWDFVOZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 486.51, ALogP 3.58, HBA 7, HBD 3, PSA 128.79, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CC[C@H](O)C1
InChIKey: ZHQDXUJBHCRZBE-NSHDSACASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.48, ALogP 2.16, HBA 8, HBD 4, PSA 149.02, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CC[C@@H](O)C1
InChIKey: ZHQDXUJBHCRZBE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 488.48, ALogP 2.16, HBA 8, HBD 4, PSA 149.02, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCOCC1
InChIKey: PVLBWLQBZCGLQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.48, ALogP 2.43, HBA 8, HBD 3, PSA 138.02, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CCNCC1
InChIKey: INHDDMDMADEERR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.5, ALogP 2, HBA 8, HBD 4, PSA 140.82, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
InChIKey: VOQXQKBOJZIREZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 2.76, HBA 7, HBD 2, PSA 102.44, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)F)c3)c2cc1OC
InChIKey: KQNLEEBXJKSLKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.32, ALogP 4.33, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cc[nH]c4c3)c2cc1OC
InChIKey: OGFPKVVNBFUOLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]ccc34)c2cc1OC
InChIKey: CPYXJGDDEKCTAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cn[nH]c4c3)c2cc1OC
InChIKey: LWIRLAKBJYFZRR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIKey: JWNOYNAROOUTEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]ncc34)c2cc1OC
InChIKey: JRSPTSLHIPQUCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN
InChIKey: RPOPOPGPHYKBQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 2.87, HBA 7, HBD 3, PSA 102.52, QED 0.62
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN
InChIKey: STYYBYKBDSLCAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.26, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): CNCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: LXINGPYRHFOCIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.13, HBA 7, HBD 3, PSA 88.53, QED 0.55
Compound (SMILES): CNCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BLFVZBOEPKVDQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.52, HBA 7, HBD 3, PSA 88.53, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN(C)C
InChIKey: OMKGWBMUCLVMLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.48, HBA 7, HBD 2, PSA 79.74, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN(C)C
InChIKey: BMQMLUCMERSAAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.45, ALogP 3.87, HBA 7, HBD 2, PSA 79.74, QED 0.56
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccccc1
InChIKey: QAAPGSLXWSJEEX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 261.71, ALogP 1.77, HBA 3, HBD 2, PSA 71.87, QED 0.87
Compound (SMILES): C[C@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-SECBINFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-VIFPVBQESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding assay (ADRA1B)
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: BHSUCGLRVZHATB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant FLT4 using Ulight-CAGAGAIETDKEYYTVKD as substrate after 90 mins by LANCE assay in presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.52, ALogP 4.61, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DJOVLOYCGXNVPI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant in presence of 5-[({2-[2-({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S,5S,8S,14S)-8-{[(1S)-1-{[(1S)-1-carbamoyl-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3,6,12,15-tetraoxo-2,5-bis(propan-2-yl)-1,4,7,11-tetraazacyclopentadecan-14-yl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-carboxyethyl]carbamoyl}methoxy)ethoxy]ethyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1
InChIKey: LTTBUKSBLZYYJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.01, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1
InChIKey: NULPHCWCUXSUMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.52
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCCC1
InChIKey: TYNDNMHQUWAXLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCCC1
InChIKey: NTMPIAZHIGNFJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 4.79, HBA 7, HBD 2, PSA 79.74, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCNCC1
InChIKey: MGXSMRPRPKBBNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 2.82, HBA 8, HBD 3, PSA 91.77, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCNCC1
InChIKey: NHJZZRYIRFTMKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCNCC1
InChIKey: ZAKPGDWGZJANCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCNCC1
InChIKey: NTDCKDIQTMHRAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.53, ALogP 3.6, HBA 8, HBD 3, PSA 91.77, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: ZTMKXWQYPQYCSC-ISLYRVAYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of human recombinant His-tagged SENP2 (363 to 589 residues) expressed in Escherichia coli BL21 (DE3) using RanGAP-SUMO as substrate incubated for 10 mins prior to substrate addition followed by further 25 mins incubation by coomassie blue staining based SDS-PAGE/Odyssey infrared scanning assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.52, ALogP 5.94, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): N[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WZANXVXLOKIMAM-SSDOTTSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 189.22, ALogP 0.21, HBA 3, HBD 2, PSA 63.81, QED 0.62
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FHJKGVBVLIXGIQ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 273.38, ALogP 2.14, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CCCN(C)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: SLXIGTACOFFTMI-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 245.33, ALogP 1.6, HBA 3, HBD 1, PSA 41.03, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: SOUMZFCXQXUPKF-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 245.33, ALogP 1.36, HBA 4, HBD 1, PSA 38.96, QED 0.89
Compound (SMILES): CCCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: OCDNUTCRNXSKHR-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 259.35, ALogP 1.75, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): CN(CCCCNC(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: OJVDNCHTCHUSCE-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.59, ALogP 3.97, HBA 4, HBD 2, PSA 70.13, QED 0.36
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Biochemical activity-MetAP2 using Co
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Affinity Phenotypic Cellular interaction (Western Blot (acumulation of Nmet14-3-3gamma in HUVEC cells)) EUB0000303b METAP2
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VUWMDLRKEQUSPZ-CQOGJGKDSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.18, ALogP -2.15, HBA 5, HBD 4, PSA 90.15, QED 0.37
Compound (SMILES): COC(=O)[C@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: PWHRJNBVHWTIRA-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 30 mins followed by substrate addition measured for 175 secs
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 221.21, ALogP 1.06, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIKey: AWQPMEGCCWPTRI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerization expressed in Escherichia coli BL21/DE3 using dopa as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.35, ALogP 3.56, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: RNBFGBOJPIEKSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1
InChIKey: SAVFVEFYMIPDEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.53, ALogP 4.15, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: DYHLCADQPGGYMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 403.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
InChIKey: MELPQKYOKCNEFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.44, ALogP 4.94, HBA 5, HBD 2, PSA 87.9, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccccc1
InChIKey: HAABFBIZZCRWSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.36, ALogP 4.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1OCCO2
InChIKey: PJXTUEAYKNCWFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.39, ALogP 4.46, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]ccc12
InChIKey: QRRARQIWJKGPKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.39, ALogP 5.17, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]cnc12
InChIKey: WEPKFXLEEGTYON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as cAMP levels using adenylyl cyclase activator NKH 477 incubated for 20 mins measured after 60 mins by HTRF functional assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 462.38, ALogP 4.56, HBA 5, HBD 2, PSA 73.49, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XHKGWTXTLQTTQA-TWJUONSBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease V82F mutant after 48 hrs by micro-titer plate assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 706.87, ALogP 4.69, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: XTBMGQICBMRHTA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.58, ALogP 6.2, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12
InChIKey: GUJUZLBRSNYDQP-HKXBCVAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease M46I mutant
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.75, ALogP 3.61, HBA 8, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FYSHMMQVBJOBQL-GXDHUFHOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81