lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5CCCC5)on4)c3)c2cc1OC
InChIKey: WHQDMUQAOKWQGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.51, ALogP 5.73, HBA 8, HBD 2, PSA 120.63, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(-c5ccccc5)on4)c3)c2cc1OC
InChIKey: LAMMEOXIKPNJPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 483.48, ALogP 5.74, HBA 8, HBD 2, PSA 120.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)C)no4)c3)c2cc1OC
InChIKey: IJFYJRITYUFHIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.47, ALogP 5.19, HBA 8, HBD 2, PSA 120.63, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5CCCC5)no4)c3)c2cc1OC
InChIKey: BZQXAZQNWLIEIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 475.51, ALogP 5.73, HBA 8, HBD 2, PSA 120.63, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(-c5ccccc5)no4)c3)c2cc1OC
InChIKey: CQZWNBYMMHYOGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 483.48, ALogP 5.74, HBA 8, HBD 2, PSA 120.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)CO)on4)c3)c2cc1OC
InChIKey: IAGGRHWCYNZTRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 479.49, ALogP 4.34, HBA 9, HBD 3, PSA 140.86, QED 0.34
Compound (SMILES): COCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)no1
InChIKey: TXDAURYRIAGJTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.52, ALogP 5, HBA 9, HBD 2, PSA 129.86, QED 0.33
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)no4)c3)c2cc1OC
InChIKey: YHZIGQSQXNNOCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.38, ALogP 5.09, HBA 8, HBD 2, PSA 120.63, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(F)F)no4)c3)c2cc1OC
InChIKey: JBERXKFWRMHYGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.42, ALogP 5.18, HBA 8, HBD 2, PSA 120.63, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)F)no4)c3)c2cc1OC
InChIKey: PJOBKQWVOKPDJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.46, ALogP 5.28, HBA 8, HBD 2, PSA 120.63, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)no4)c3)c2cc1OC
InChIKey: GWKRUFQUNYAAIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 499.47, ALogP 5.27, HBA 8, HBD 2, PSA 120.63, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)c3)c2cc1OC
InChIKey: XBOWKGDSLPGIEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5(C(F)(F)F)CCC5)no4)c3)c2cc1OC
InChIKey: BRQZEGWSBNNJQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.48, ALogP 6.06, HBA 8, HBD 2, PSA 120.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C#N)no4)c3)c2cc1OC
InChIKey: OPPJJHYAOKLFSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 474.48, ALogP 4.87, HBA 9, HBD 2, PSA 144.42, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)F)on4)c3)c2cc1OC
InChIKey: WVLNNTZESMVSCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.46, ALogP 5.28, HBA 8, HBD 2, PSA 120.63, QED 0.38
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC
InChIKey: KJVUAWFWZBUEDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.47, ALogP 5.27, HBA 8, HBD 2, PSA 120.63, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 5.91, HBA 8, HBD 2, PSA 120.63, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2cc1OC
InChIKey: JIUWVCIYTKTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.45, ALogP 5.67, HBA 8, HBD 2, PSA 120.63, QED 0.32
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC
InChIKey: VQRAFZJCOZOOMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.54, ALogP 5.63, HBA 8, HBD 2, PSA 111.4, QED 0.28
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChIKey: AANNQIVZFNNCKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 533.53, ALogP 6.27, HBA 8, HBD 2, PSA 111.4, QED 0.27
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2cc1OC
InChIKey: WKWHUIXJXMGBLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 531.52, ALogP 6.02, HBA 8, HBD 2, PSA 111.4, QED 0.28
Compound (SMILES): COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)F)no4)c3)c2cc1OC
InChIKey: UCNNCXUHEWXYRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.53, ALogP 5.63, HBA 8, HBD 2, PSA 111.4, QED 0.33
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C(C)C)c3)c2cc1OC
InChIKey: YIVXZTLMJYYLEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.59, ALogP 6.16, HBA 8, HBD 2, PSA 112.42, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4CC(C)C)c3)c2cc1OC
InChIKey: VCWAPASQOFBPCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 518.62, ALogP 6.23, HBA 8, HBD 2, PSA 112.42, QED 0.28
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C4CCCCC4)c3)c2cc1OC
InChIKey: JXASCTLUTOLAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 544.66, ALogP 7.08, HBA 8, HBD 2, PSA 112.42, QED 0.26
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c2cc1OC
InChIKey: HFYIZLRRKJSQDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 538.61, ALogP 6.57, HBA 8, HBD 2, PSA 112.42, QED 0.24
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4Cc4ccccc4)c3)c2cc1OC
InChIKey: WNGRZHJFZIEVKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 552.64, ALogP 6.63, HBA 8, HBD 2, PSA 112.42, QED 0.22
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)nn4-c4ccccc4)c3)c2cc1OC
InChIKey: BRCZUXCMGBYEJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition binding assay
Measurement: Kd = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 592.58, ALogP 7.11, HBA 8, HBD 2, PSA 112.42, QED 0.2
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COCc1ccccc1
InChIKey: LEETUGUPLYOJQZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.51, ALogP 5.62, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1cccc2ccccc12
InChIKey: YXAXKYGNKZRZHM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.55, ALogP 6.64, HBA 2, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CNCc1ccccc1
InChIKey: ZTTGXIOPBRMOBF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.53, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1
InChIKey: PKMSJCCDDBLXME-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.48, ALogP 5.63, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(-c2ccccc2)cc1
InChIKey: CYSLSCMFHLDXCT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.58, ALogP 7.15, HBA 2, HBD 0, PSA 29.54, QED 0.27
Compound (SMILES): COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIKey: VHTZNFJYXITWNQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.51, ALogP 5.49, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIKey: YTXMNFMHCNNSIH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.54, ALogP 5.88, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CCCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIKey: HOPZACRLEPBXCZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.57, ALogP 6.27, HBA 3, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): CC(C)(C)Oc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIKey: MOPAGKWBFUICQT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.59, ALogP 6.66, HBA 3, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(OC(F)(F)F)cc1
InChIKey: HIPJBDWYTGOGHR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.48, ALogP 6.38, HBA 3, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(-n2cncn2)cc1
InChIKey: CEIUCQDRCUESRY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.54, ALogP 5.07, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): COc1ccccc1OCC1Cc2ccccc2CN1C(=O)c1cccc2ccccc12
InChIKey: DBHOIOXMNWQGBB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.51, ALogP 5.49, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1
InChIKey: NJSDUCSZCWDKMD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.51, ALogP 5.49, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CN(C)c1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1
InChIKey: YDBIGTPIWPFGJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.56, ALogP 5.55, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1OC
InChIKey: DLNDDPAOCYGUPX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.54, ALogP 5.5, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1F
InChIKey: WBVHBINTMLXBLQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.47, ALogP 5.76, HBA 2, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCc1nn(Cc2cccc(Br)c2)c(CC)c1CC(=O)O
InChIKey: KDMWLZGZZULJQY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 351.24, ALogP 3.45, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): CCc1nn(Cc2ccc3ccccc3c2)c(CC)c1CC(=O)O
InChIKey: FNSPOFPMEJRIFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.41, ALogP 3.84, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCc1nn(Cc2cc(Cl)ccc2Cl)c(CC)c1CC(=O)O
InChIKey: AHVWMZCTCTUCGZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.24, ALogP 3.99, HBA 3, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): CCc1nn(CC(=O)O)c(CC)c1Cc1ccc2ccccc2c1
InChIKey: NEQQGWQHOCXLMY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.41, ALogP 3.84, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): O=C(O)Cn1cnc2c1CCN(C(=O)c1csc(-c3ccccc3)n1)C2
InChIKey: HMROYIXNBLNKII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.42, ALogP 2.29, HBA 6, HBD 1, PSA 88.32, QED 0.76
Compound (SMILES): O=C(O)COc1ccccc1COc1ccc(Cl)cc1-c1ccno1
InChIKey: KJSRKLNFUKRZNP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.76, ALogP 4.04, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): CCCNC(=O)c1ccccc1OCc1cccc(C)c1OCC(=O)O
InChIKey: LUYPCFCSDSSQSY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 357.41, ALogP 3.18, HBA 4, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Cc1ccc2cccc(OCc3ccccc3OCC(=O)O)c2n1
InChIKey: OQQCAHDDKREIPU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 323.35, ALogP 3.59, HBA 4, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1OCc1ccccc1OCC(=O)O
InChIKey: ZOXISYKAYGWCHE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 306.75, ALogP 3.69, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): O=C(O)COc1ccccc1COc1ccc(F)cc1C1CC1
InChIKey: FHCFFGDAEJVWLZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.33, ALogP 3.75, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCCc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VEALQJCBSZPZPD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.64, ALogP 5.98, HBA 2, HBD 2, PSA 35.5, QED 0.46
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: KNEHEONFWQDOFW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 470.56, ALogP 6.05, HBA 2, HBD 2, PSA 35.5, QED 0.46
Compound (SMILES): CN(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JJCGXXGKBDIDSO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.63, ALogP 5.1, HBA 3, HBD 2, PSA 38.74, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VDYBUEXFJMVSGV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.69, ALogP 5.88, HBA 3, HBD 2, PSA 38.74, QED 0.42
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(N3CCCC3)cc2)CC1
InChIKey: PBMKZELQZMUTJH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.67, ALogP 5.63, HBA 3, HBD 2, PSA 38.74, QED 0.47
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(N3CCCCC3)cc2)CC1
InChIKey: GOSUYRHCKMFETA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Partial antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.7, ALogP 6.02, HBA 3, HBD 2, PSA 38.74, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XUWXTNSFSYMELC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.63, ALogP 5.21, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SZPKIYRPAHJHIY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.62, ALogP 4.39, HBA 3, HBD 3, PSA 64.6, QED 0.49
Compound (SMILES): CCNC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YVAZFZGBEXQTDY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.64, ALogP 4.78, HBA 3, HBD 3, PSA 64.6, QED 0.45
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SFRYIWIBRCOHJD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.64, ALogP 4.73, HBA 3, HBD 2, PSA 55.81, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LKYSMBWPWGHSAN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 501.7, ALogP 5.51, HBA 3, HBD 2, PSA 55.81, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VAUKHARIAMDAGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.7, ALogP 4.28, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZLROCKQSJNOGMM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 537.75, ALogP 5.06, HBA 4, HBD 2, PSA 72.88, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)N1CCCC1
InChIKey: LFQFACOQINGVSW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 535.74, ALogP 4.82, HBA 4, HBD 2, PSA 72.88, QED 0.44
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VOTVLGDFNBDQEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 509.7, ALogP 4.33, HBA 4, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): COc1cccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: BIKYNDCDUMNFSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Partial antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 8162 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.59, ALogP 5.04, HBA 3, HBD 2, PSA 44.73, QED 0.55
Compound (SMILES): CCOC(=O)c1cccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: AEXOPXROZSKCGV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Partial antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.63, ALogP 5.21, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C(F)(F)F
InChIKey: GGZWDGFYXSZWIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Partial antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 6079 nM (pChEMBL 5.21999979019165)
Descriptors: MW 500.59, ALogP 6.06, HBA 3, HBD 2, PSA 44.73, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIKey: GKAMNCZSOYNVOE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 508.13, ALogP 6.53, HBA 3, HBD 2, PSA 38.74, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C#N
InChIKey: QMYVNJIBXKDYJM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.63, ALogP 5.3, HBA 4, HBD 2, PSA 68.52, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C#N
InChIKey: JGMPTBFXZHQSRW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.65, ALogP 5.69, HBA 4, HBD 2, PSA 68.52, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(F)c1
InChIKey: CJLPEEGWNUNPSW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 464.61, ALogP 5.57, HBA 3, HBD 2, PSA 44.73, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WWMUGAUNVCWXCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.62, ALogP 6.33, HBA 2, HBD 1, PSA 24.5, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NLKFPYPGABFAFG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.63, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OSSRPHQRWXSCLL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.61, ALogP 5.19, HBA 3, HBD 1, PSA 27.74, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KEOKPZDLBSXTDX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.69, ALogP 4.04, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccn3)CC2)cc1
InChIKey: BXCYJXBBWDBDTI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 510.69, ALogP 3.68, HBA 5, HBD 2, PSA 85.77, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccsc3)CC2)cc1
InChIKey: IRGLNTSKPWWNRU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 515.73, ALogP 4.34, HBA 5, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3c(C)noc3C)CC2)cc1
InChIKey: VVYDWSAAAVDCEV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.62, ALogP 5.04, HBA 5, HBD 2, PSA 70.76, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIKey: IGJHXYMMHUIIAE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 527.69, ALogP 4.42, HBA 4, HBD 2, PSA 72.88, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)cc1
InChIKey: PROMNPKEVXVXDQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 535.7, ALogP 3.61, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): COc1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PCZDUACBEPYIDU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.51, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.65
Compound (SMILES): CCOc1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RJRHMNWHEVJCCC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.53, ALogP 5.23, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NOKAMCQRCZZFJQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 494.61, ALogP 4.08, HBA 5, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WHDZHIGKERTDFJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.67, ALogP 4.86, HBA 5, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): O=C(Oc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: MAONAWILDFEKQA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.65, ALogP 4.62, HBA 5, HBD 1, PSA 87.15, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BUZGCPDHSGYPOS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.57, ALogP 4.24, HBA 5, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IKDXTBDJUVRFGO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.6, ALogP 4.63, HBA 5, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZQZBKOIOQFFWFX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.61, ALogP 5.32, HBA 4, HBD 1, PSA 70.08, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KWNLPIYZEZMTOL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at neuropeptide Y receptor Y2
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.59, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1
InChIKey: DAMGHECXARIGRQ-RMKNXTFCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 358.39, ALogP 3.63, HBA 6, HBD 0, PSA 63.22, QED 0.53
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)c2ccc(OC)cc2OC)c1
InChIKey: GWMFJTNGHAHFMM-WEVVVXLNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(OCc3ccccc3)cc(OC)c(OC)c2OC)cc1OC
InChIKey: KCMSBQZAMSHIEA-ACCUITESSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.51, ALogP 5.2, HBA 7, HBD 0, PSA 72.45, QED 0.29
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: JGRVFRVVBCRBMP-VMPITWQZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1
InChIKey: BUWJLRIUMCZMTR-BQYQJAHWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.43, ALogP 3.32, HBA 6, HBD 0, PSA 57.23, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: DODKKMVEACMFCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.43, ALogP 3.92, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3occc3c2)c1F
InChIKey: TXCOHOIBKBBIKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 3.51, HBA 5, HBD 2, PSA 101.3, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nccn3c2)c1F
InChIKey: RGRRNMXEQHTJBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 2.41, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc[nH]c3c2)c1F
InChIKey: HCHKYWNVGLKUIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F
InChIKey: UKOHGWFGCFOXSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 395.39, ALogP 2.41, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C)nn3c2)c1F
InChIKey: WEZAWCUHGFAMJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.42, ALogP 2.72, HBA 6, HBD 2, PSA 105.46, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(CC)nn3c2)c1F
InChIKey: BQKBUCDCLNANII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 423.45, ALogP 2.97, HBA 6, HBD 2, PSA 105.46, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CC4)nn3c2)c1F
InChIKey: CMKLSUQBEJIAPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 435.46, ALogP 3.29, HBA 6, HBD 2, PSA 105.46, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CCCC4)nn3c2)c1F
InChIKey: KTQCSUJZZJYTOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.51, ALogP 4.07, HBA 6, HBD 2, PSA 105.46, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1F
InChIKey: MKSPKDSXHMEZTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.39, ALogP 3.43, HBA 6, HBD 2, PSA 105.46, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC)nn3c2)c1F
InChIKey: MDNOEIBIPFEJKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.43, ALogP 2.45, HBA 7, HBD 3, PSA 117.49, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F
InChIKey: QWDXTKPGJYNJEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.49, ALogP 3.23, HBA 7, HBD 3, PSA 117.49, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCCC4)nn3c2)c1F
InChIKey: BTKJOOFZQTUKKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.5, ALogP 3.01, HBA 7, HBD 2, PSA 108.7, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCOCC4)nn3c2)c1F
InChIKey: WPSIDGWGWFQAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 480.5, ALogP 2.25, HBA 8, HBD 2, PSA 117.93, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OC)nn3c2)c1F
InChIKey: IYQRNOWHHGWTPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.42, ALogP 2.42, HBA 7, HBD 2, PSA 114.69, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCC)nn3c2)c1F
InChIKey: YOURXOWUYUXWOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.44, ALogP 2.81, HBA 7, HBD 2, PSA 114.69, QED 0.56
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OC(C)C)nn3c2)c1F
InChIKey: QZOFILITMYVOIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 453.47, ALogP 3.2, HBA 7, HBD 2, PSA 114.69, QED 0.54