lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NARRGMMZZFHNIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 538.6, ALogP 6.56, HBA 6, HBD 2, PSA 74.27, QED 0.23
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c([C@@H](O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NARRGMMZZFHNIL-AREMUKBSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 538.6, ALogP 6.56, HBA 6, HBD 2, PSA 74.27, QED 0.23
Compound (SMILES): CCCSc1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIKey: NLYBWVPTNPCBDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 514.72, ALogP 7.46, HBA 6, HBD 1, PSA 54.04, QED 0.2
Compound (SMILES): CCC[S+]([O-])c1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIKey: WKLVMJVNYVQWTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.72, ALogP 6.48, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CSc1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIKey: RZBUGBWUBPWOHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.67, ALogP 6.68, HBA 6, HBD 1, PSA 54.04, QED 0.25
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c([S+](C)[O-])csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RENJVVIMBVMZFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.67, ALogP 5.7, HBA 6, HBD 1, PSA 77.1, QED 0.28
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4sc(C(O)C(F)(F)F)cc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RAAVZRCTBRDFFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.6, ALogP 6.56, HBA 6, HBD 2, PSA 74.27, QED 0.23
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(C(O)C(F)(F)F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RMZFXISHBRIXGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.51, ALogP 5.34, HBA 5, HBD 2, PSA 74.27, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4ccc(O)cc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KVDLBJBQNAXWKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.54, ALogP 5.6, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(O)cccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: YWRJKORZQLKNOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.54, ALogP 5.6, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)n(-c3ccccc3)c2c1
InChIKey: VHKSVRCCEWPADE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 303.37, ALogP 3.88, HBA 4, HBD 0, PSA 31.98, QED 0.57
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)n(-c3ccc(F)cc3)c2c1
InChIKey: NUGXCRKQYMXVBM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 48.93 nM (pChEMBL 7.309999942779541)
Descriptors: MW 321.36, ALogP 4.02, HBA 4, HBD 0, PSA 31.98, QED 0.57
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)n(-c3ccc(C(F)(F)F)cc3)c2c1
InChIKey: GODKECLACFPDEO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 25.56 nM (pChEMBL 7.590000152587891)
Descriptors: MW 371.36, ALogP 4.9, HBA 4, HBD 0, PSA 31.98, QED 0.51
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1
InChIKey: SLLLBZSXWRZRFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 46.92 nM (pChEMBL 7.329999923706055)
Descriptors: MW 328.38, ALogP 3.76, HBA 5, HBD 0, PSA 55.77, QED 0.57
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)n(-c3ccc(C)cc3)c2c1
InChIKey: JQNBDHRTXJTFRI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 57.43 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.39, ALogP 4.19, HBA 4, HBD 0, PSA 31.98, QED 0.57
Compound (SMILES): COc1ccc(-n2c(Cn3ccnc3)cc3ccc(OC)cc32)cc1
InChIKey: VIZODXKJRWQLTD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 111.09 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.39, ALogP 3.89, HBA 5, HBD 0, PSA 41.21, QED 0.56
Compound (SMILES): COc1ccc(-n2c(Cn3ccnc3)cc3ccc(Cl)cc32)cc1
InChIKey: FAFZICMKKJBJPQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 203.34 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.81, ALogP 4.54, HBA 4, HBD 0, PSA 31.98, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(Cn3ccnc3)cc3ccc(Cl)cc32)cc1
InChIKey: ZJXOFPLELJNSAA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 235.33 nM (pChEMBL 6.630000114440918)
Descriptors: MW 321.81, ALogP 4.84, HBA 3, HBD 0, PSA 22.75, QED 0.53
Compound (SMILES): Clc1ccc(-n2c(Cn3ccnc3)cc3ccc(Cl)cc32)cc1
InChIKey: UYVTVAYLMYSRTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 217.43 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.23, ALogP 5.18, HBA 3, HBD 0, PSA 22.75, QED 0.5
Compound (SMILES): Fc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1
InChIKey: WSSLWHMGJGKKSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 291.33, ALogP 4.01, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1
InChIKey: VYRYKCAIZWTKHZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 148.93 nM (pChEMBL 6.829999923706055)
Descriptors: MW 287.37, ALogP 4.18, HBA 3, HBD 0, PSA 22.75, QED 0.55
Compound (SMILES): COc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1
InChIKey: VTYXLYZSTZZBHX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 77.36 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.37, ALogP 3.88, HBA 4, HBD 0, PSA 31.98, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1
InChIKey: NGUHBCIIEHEBSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 341.34, ALogP 4.89, HBA 3, HBD 0, PSA 22.75, QED 0.52
Compound (SMILES): c1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1
InChIKey: XSZOULSEKFQSOA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 16.58 nM (pChEMBL 7.78000020980835)
Descriptors: MW 273.34, ALogP 3.88, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): Cc1ccc2cc(Cn3ccnc3)n(-c3ccccc3)c2c1
InChIKey: YUUCPWQBURYNLY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 21.39 nM (pChEMBL 7.670000076293945)
Descriptors: MW 287.37, ALogP 4.18, HBA 3, HBD 0, PSA 22.75, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(Cn3ccnc3)cc3ccc(C)cc32)cc1
InChIKey: YSJSUQXQYWSCNL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 164.01 nM (pChEMBL 6.789999961853027)
Descriptors: MW 301.39, ALogP 4.49, HBA 3, HBD 0, PSA 22.75, QED 0.55
Compound (SMILES): COc1ccc(-n2c(Cn3ccnc3)cc3ccc(C)cc32)cc1
InChIKey: NVMNKHSYZPZPKX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 138.72 nM (pChEMBL 6.860000133514404)
Descriptors: MW 317.39, ALogP 4.19, HBA 4, HBD 0, PSA 31.98, QED 0.57
Compound (SMILES): Cc1ccc2cc(Cn3ccnc3)n(-c3ccc(F)cc3)c2c1
InChIKey: QOVFEIOHFULTPL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 56.83 nM (pChEMBL 7.25)
Descriptors: MW 305.36, ALogP 4.32, HBA 3, HBD 0, PSA 22.75, QED 0.55
Compound (SMILES): Cc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1
InChIKey: JWNWDHMBKHVTGL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase after 30 mins by ELISA
Measurement: IC50 = 27.01 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.38, ALogP 4.06, HBA 4, HBD 0, PSA 46.54, QED 0.57
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4cc5ccc4CCc4ccc(cc4)CC5)c3)CC2)cc1
InChIKey: VMUIVGHGONOVFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4cc5ccc4CCc4ccc(cc4)CC5)CC3)cn2)cc1
InChIKey: VVPCRKVUSARVSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: ZRCVCVJPVIGDRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: DXRJQXFJLLMHKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 444.44, ALogP 4.71, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1cccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)c1
InChIKey: UWKWBKBYAWOFSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: QEWZMNOGZNLSCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: IEJQTMUBLSCUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1
InChIKey: QLLMBUSGLORSMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.44, ALogP 4.71, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: FSNDGRHHDDSDIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)c1
InChIKey: AQOZIRPXVMQDOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): Nc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: WPAWKHWQSURIPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.46, ALogP 3.27, HBA 6, HBD 3, PSA 123.99, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: KKMBIRFSXYZYDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.55, ALogP 4.99, HBA 5, HBD 2, PSA 97.97, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: XVWHALYHZNAWMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 455.52, ALogP 2.34, HBA 7, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: VXNXKGJSGMZXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1S(N)(=O)=O
InChIKey: VGWGODQLJSCOSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@]12C
InChIKey: ITPTXDSAPQUGKF-TUCWNJAESA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 475.76, ALogP 8.1, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): C=CCCCN(Cc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O
InChIKey: CGAPHUZRIGKVGY-PKZWFLEWSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 453.76, ALogP 7.86, HBA 2, HBD 1, PSA 23.47, QED 0.26
Compound (SMILES): C=CCCCN(C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O
InChIKey: PCTYGFSTMLZDIV-LUXCBIKGSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.66, ALogP 6.29, HBA 2, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccccc3)CC[C@]12C
InChIKey: PFQKUMCDIDKGSM-BUHJICSQSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.64, ALogP 6.18, HBA 2, HBD 2, PSA 32.26, QED 0.56
Compound (SMILES): C=CCCCN[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O
InChIKey: IIOWWNDELKBGKP-VXAMWORUSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.63, ALogP 5.95, HBA 2, HBD 2, PSA 32.26, QED 0.37
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(C)Cc3ccccc3)CC[C@]12C
InChIKey: FNAHDHSGDVAIKS-GLZMQPIFSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.66, ALogP 6.53, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(C)C)CC[C@]12C
InChIKey: WVTWWSDDOKFHMU-OUCVULTDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.57, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Cl)cc([N+](=O)[O-])c1
InChIKey: FWZGFTNKAIJZFG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 570.71, ALogP 6, HBA 7, HBD 1, PSA 111.66, QED 0.23
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccccc1C(=O)O
InChIKey: JWRBFFSZTUUWBN-CYVLTUHYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.32, ALogP 2.48, HBA 7, HBD 2, PSA 137.5, QED 0.61
Compound (SMILES): CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)ccc1OCC(=O)O
InChIKey: QKNOXQBHHBFRFU-VGOFMYFVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 484.13, ALogP 5.03, HBA 4, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: FXFPEOOWHLDTFL-RWPZCVJISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 515.35, ALogP 5.38, HBA 6, HBD 2, PSA 122.93, QED 0.24
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)S/C2=N\c2ccccc2)cc1
InChIKey: GNONIHNKAOJAFJ-VRRUORIFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 630.52, ALogP 7.75, HBA 7, HBD 0, PSA 94.27, QED 0.11
Compound (SMILES): Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)CCCC3
InChIKey: FNEULFGAFKMJMJ-UFWORHAWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.41, ALogP 3.05, HBA 10, HBD 1, PSA 153.76, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: XHOYOVHHGMNVKK-HPNXWYHWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 587.63, ALogP 7.1, HBA 7, HBD 1, PSA 112.29, QED 0.09
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O)c1ccc(Br)cc1
InChIKey: WBSWBMPZIOXLCH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.37, ALogP 6.08, HBA 6, HBD 0, PSA 89.98, QED 0.16
Compound (SMILES): C=CCSc1nnc2c(n1)OC(c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2
InChIKey: WGSVGCBCCNNGPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.49, ALogP 5.49, HBA 9, HBD 1, PSA 116.21, QED 0.17
Compound (SMILES): CCn1c2ccccc2c2cc(-c3cc(C(=O)O)c4c(ccc5ccccc54)n3)ccc21
InChIKey: OEBLPLPLNJAIHS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.48, ALogP 6.88, HBA 3, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): Cn1c(=O)c(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nnn[nH]2)c(O)c2ccccc21
InChIKey: FAHDDGIWQLXVQZ-HKWRFOASSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.36, ALogP 1.44, HBA 12, HBD 3, PSA 207.36, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1/CCCc2c1[nH]c1ccc(C)cc21
InChIKey: HMRMFAQIVXFZGW-HCTXVGCHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.52, ALogP 6.13, HBA 2, HBD 2, PSA 56.3, QED 0.36
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1
InChIKey: WIMGANKSRKLIOC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.55, ALogP 5.21, HBA 8, HBD 0, PSA 83.43, QED 0.24
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: RDASJJHEIOTGRU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 492.99, ALogP 5.61, HBA 7, HBD 1, PSA 86.23, QED 0.32
Compound (SMILES): CCCCCCCCCSc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1
InChIKey: JZKKHHPZGSJMJY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 451.64, ALogP 7.07, HBA 6, HBD 0, PSA 57.13, QED 0.2
Compound (SMILES): CCCCCCCSc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1
InChIKey: CSHUIVWHJKLAKL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 423.58, ALogP 6.29, HBA 6, HBD 0, PSA 57.13, QED 0.27
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)nc2-c2ccc(C)cc2)cc1
InChIKey: VBXCPNADFVAAKK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.57, ALogP 6.28, HBA 5, HBD 1, PSA 71.53, QED 0.24
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(CC(N)=O)s3)nc2-c2ccc(C)cc2)cc1
InChIKey: ZZXHXVITXPCWLR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.61, ALogP 4.89, HBA 7, HBD 1, PSA 98.83, QED 0.29
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cc2N1
InChIKey: IJPISJNZOMRBNO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.51, ALogP 4.51, HBA 7, HBD 1, PSA 94.07, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12
InChIKey: LTLYEKUIAXAXHB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.51, ALogP 5.66, HBA 5, HBD 1, PSA 71.53, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CCc4ccccc4C3)nc2)n1
InChIKey: DQWQYWWHMKSECE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Displacement of [3H] ]5alpha-DHT from mouse androgen receptor expressed in monkey COS7 cells after 2 hrs by scintillation counting analysis
Measurement: IC50 = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 344.42, ALogP 3.6, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
InChIKey: XESNEHWISAPTLL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Displacement of [3H] ]5alpha-DHT from mouse androgen receptor expressed in monkey COS7 cells after 2 hrs by scintillation counting analysis
Measurement: IC50 = 25599 nM (pChEMBL 4.590000152587891)
Descriptors: MW 404.47, ALogP 3.62, HBA 6, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): CCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
InChIKey: IVTQRCDGEGHRJA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Displacement of [3H] ]5alpha-DHT from mouse androgen receptor expressed in monkey COS7 cells after 2 hrs by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.47, ALogP 4, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: QLTKLFXKNGRZNG-WVKJVDSQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2769.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O
InChIKey: CHLFLLKJECWTRG-KSDWDQPISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 3046.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O
InChIKey: FIKIMEKCDPWXON-KHPWIGICSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 2962.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZKDGHDXWFKNDRH-RTUZYENJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2870.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O
InChIKey: RJUHVYNTAJATOM-RTUZYENJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Agonist activity at IgG1 Fc region fused-immobilized EphA2 ectodomain (unknown origin) assessed as inhibition of EphA2/ephrin-A5 AP interaction incubated for 3 hrs by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2870.31
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)C2CCCCC2)CC1
InChIKey: UVXDPFXNDMLVCT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.87, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: COUROXWHMHIUCJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.44, ALogP 3.75, HBA 5, HBD 1, PSA 78.72, QED 0.54
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc3ncccc23)CC1
InChIKey: APGXJSWMXYPTEA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.43, ALogP 3.15, HBA 6, HBD 1, PSA 91.61, QED 0.54
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)Cc2ccccc2)CC1
InChIKey: AXUPWEWVMWMSJE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.53, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccnc2)CC1
InChIKey: CZFAQVHGTJZPJI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.99, HBA 6, HBD 1, PSA 91.61, QED 0.68
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2Cl)c1
InChIKey: ZWRKGBYBETUEKJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.87, ALogP 3.13, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: YTLAEOWNJMXXPD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 397.83, ALogP 4.36, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(Br)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: NKADDVCLXKIBGB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 408.73, ALogP 4.11, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(N)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: SDUBCOUFFIWCSZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 2.93, HBA 4, HBD 2, PSA 61.6, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: KEPFMIZOMNTDGG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 3.04, HBA 4, HBD 2, PSA 72.88, QED 0.86
Compound (SMILES): CN1CCN(c2ccc(C3CC3)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: VBVCNJXTZLDSHA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(-c3ccco3)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: NXHDMDGEYLWCRN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.89, ALogP 4.6, HBA 4, HBD 1, PSA 48.72, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: UPWKAPBSVLJPOJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.92, ALogP 4.41, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1
InChIKey: BKPPOLBWVUWRTJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.37, ALogP 2.74, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(F)cc2Cl)CC1
InChIKey: WYHSEIRNBDYXNL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.82, ALogP 3.39, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)ccc1F
InChIKey: QHEDRWKYLRDRMG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.4, ALogP 3.05, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): COc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)ccc1F
InChIKey: AHYWBDAIZHOANP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.4, ALogP 2.75, HBA 6, HBD 1, PSA 87.95, QED 0.63
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: QHWMIGPLLWYRIR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.85, ALogP 3.7, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1Cl
InChIKey: RNKVTOGYKGPJLB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.67, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CCN1C
InChIKey: FPXFGQWJDCLQGG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.86, ALogP 3.64, HBA 5, HBD 1, PSA 78.72, QED 0.64