lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@H](C)NC(=O)OC)cc3cc2OC)c1F
InChIKey: HPLIVFZYIUPVFO-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 522.57, ALogP 4.5, HBA 7, HBD 3, PSA 118.65, QED 0.36
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@H](C)NC(=O)OC)cc3cc2CC)c1F
InChIKey: QHWGGIDIMHBKTC-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.6, ALogP 5.05, HBA 6, HBD 3, PSA 109.42, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]ncc4c3cc2OC)c1F
InChIKey: VPAQTCKWOOMLRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.45, ALogP 4.22, HBA 5, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]ncc4c3cc2OC)c1Cl
InChIKey: ZDADYCWPYSFPHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.91, ALogP 4.73, HBA 5, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(-c2cc3cnc4[nH]ncc4c3cc2OC)c1Cl
InChIKey: JVPXMJPJDKPDCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.36, ALogP 5.25, HBA 5, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): COc1cc2c(cnc3[nH]ncc32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIKey: QHKLWEMOPLBBPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.9, ALogP 4.68, HBA 5, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]nc(C5CC5)c4c3cc2OC)c1F
InChIKey: DBMZTIOYELPZGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.52, ALogP 5.09, HBA 5, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]nc(C5CC5)c4c3cc2OC)c1Cl
InChIKey: TXGZNFUKEFASJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.97, ALogP 5.61, HBA 5, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): COc1cc2c(cnc3[nH]nc(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIKey: JSKJFDXTKYWPAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.96, ALogP 5.56, HBA 5, HBD 2, PSA 96.97, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]nc(C5CC5)c4c3cc2OC)c1Cl
InChIKey: AZUXEHZHKJOAQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503, ALogP 6, HBA 5, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(N)[nH]n2)cc1
InChIKey: UPAGEJODHNVJNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 189.22, ALogP 1.67, HBA 3, HBD 2, PSA 63.93, QED 0.75
Compound (SMILES): Cc1ccc(CNC2=N[C@H](CO)[C@H](O)[C@H](O)C2)cc1
InChIKey: TULPLCQWQFNVQX-BZPMIXESSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitrophenyl-beta-D-galactopyranoside substrate hydrolysis by UV/Vis spectroscopy
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 264.32, ALogP -0.03, HBA 5, HBD 4, PSA 85.08, QED 0.62
Compound (SMILES): CO[C@H]1C(NCc2ccc(C)cc2)=N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FXSKLPRSARGBAE-ZOBORPQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitrophenyl-beta-D-galactopyranoside substrate hydrolysis by UV/Vis spectroscopy
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.35, ALogP -0.41, HBA 6, HBD 4, PSA 94.31, QED 0.61
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](O)C(NCc2ccc(C)cc2)=N[C@@H]1CO
InChIKey: CIETWNFOKCLVCF-SYQHCUMBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitrophenyl-beta-D-galactopyranoside substrate hydrolysis by UV/Vis spectroscopy
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 294.35, ALogP -0.41, HBA 6, HBD 4, PSA 94.31, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)c1nc2ncccc2o1
InChIKey: XDBKQFFOXNPSBK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 252.27, ALogP 3.04, HBA 4, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): C=CCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: GDFSNTQDFQAIBY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 272.35, ALogP 4.32, HBA 4, HBD 0, PSA 55.99, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2[nH]1
InChIKey: VKPDHLJPWCXWCW-KTKRTIGZSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 382.59, ALogP 7.78, HBA 2, HBD 1, PSA 45.75, QED 0.18
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1ccccc1
InChIKey: HXUVHVNMEZRUOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.52, ALogP 4.06, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: AWVIHOAGMNZFFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 437.55, ALogP 4.37, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: XTJBJJQDSNWFFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 491.52, ALogP 5.08, HBA 5, HBD 1, PSA 61.36, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: SAESCGLBOHQGMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.53, ALogP 3.93, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1ccccc1Cl
InChIKey: RVHKRSNXGQTWBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.97, ALogP 4.71, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1cccc(Cl)c1
InChIKey: NWDSCRXIERMZJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.97, ALogP 4.71, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1ccc(Cl)cc1
InChIKey: IHEMRHTUAUOZCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.97, ALogP 4.71, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1c(Cl)cccc1Cl
InChIKey: PPWKQBULJPQXIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 492.41, ALogP 5.36, HBA 5, HBD 1, PSA 61.36, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1
InChIKey: KERRFPQXLDVOFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 453.55, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: NOJZZVACANSJON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 453.55, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ADFHENDFLQWIAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495.58, ALogP 4.23, HBA 7, HBD 1, PSA 87.66, QED 0.38
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)c1ccccc1
InChIKey: NBTIFMNCFHTIAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.51, ALogP 4.3, HBA 5, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: JESZCSVHQMJPSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.53, ALogP 4.61, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)c1ccc(Cl)cc1
InChIKey: CRJXJJXAAOWDQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.95, ALogP 4.96, HBA 5, HBD 0, PSA 49.33, QED 0.41
Compound (SMILES): COc1cccc(C(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1
InChIKey: OJJSXTLTZWSYER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 438.53, ALogP 4.31, HBA 6, HBD 0, PSA 58.56, QED 0.42
Compound (SMILES): COc1ccc(C(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: FAVNIRYPQNGUGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.53, ALogP 4.31, HBA 6, HBD 0, PSA 58.56, QED 0.42
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1nccs1
InChIKey: BTXUFJANCCNEQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.54, ALogP 3.51, HBA 7, HBD 1, PSA 74.25, QED 0.52
Compound (SMILES): CC(=O)c1sc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)nc1C
InChIKey: VANVDBDNIVMFKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.6, ALogP 4.03, HBA 8, HBD 1, PSA 91.32, QED 0.41
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)nc1C
InChIKey: UUHHJSFIMQOOIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 516.63, ALogP 4, HBA 9, HBD 1, PSA 100.55, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)sc1C(=O)Nc1ccccc1
InChIKey: OFUNDPQTYUFMBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.69, ALogP 5.07, HBA 8, HBD 2, PSA 103.35, QED 0.28
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1nc(-c2ccccc2)cs1
InChIKey: ZKAXLLNOUROAQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 506.64, ALogP 5.18, HBA 7, HBD 1, PSA 74.25, QED 0.34
Compound (SMILES): O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: HPIMJVLVABFZLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 541.08, ALogP 5.83, HBA 7, HBD 1, PSA 74.25, QED 0.29
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CN3CCN(c4nnc(-c5ccccc5)c5ccccc45)CC3)n2)cc1
InChIKey: WACVZKDFSMAQIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VGFR-2 (unknown origin) using poly-GluTyr (4:1) as substrate after 5 mins by Alpha Screen assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 536.66, ALogP 5.19, HBA 8, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1131.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IKLKELALFPRDEI-NFVVVWSGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1081.29
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1
InChIKey: HHUFGVRUAGSDNE-XSWBTSGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1
InChIKey: SZYFSDZGAIXDCZ-UIDYPRJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: HMLKHYKRLWJQOG-JKTLKNKKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 944.19, ALogP 5.32, HBA 9, HBD 7, PSA 209.51, QED 0.05
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: YCDYCYOYJRVOJF-XZIGOUGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1482.79
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: HZHZYPWUASGOMR-NYIWYSSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 685.82, ALogP 3.03, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: ZRGJOXHHIRWPHY-AXCNTNFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 713.88, ALogP 3.65, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: CPLFVGPHVVDKDM-YBKIDQFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 784.95, ALogP 3.16, HBA 8, HBD 6, PSA 197.48, QED 0.11
Compound (SMILES): COc1ccc(CCC(=O)N(c2ccc(Br)cc2)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IKTKWRDEWFJXQH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cyclophilin A peptidyl-prolyl cis-trans isomerase activity (unknown origin) using Succ-Ala-Leu-Pro-Phe-p-nitroaniline as substrate by ITC analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 594.51, ALogP 6.52, HBA 5, HBD 1, PSA 101.78, QED 0.21
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OC(CCN(C)C)c3ccccc3)cc1)CC2
InChIKey: LEZYBQCQNUONFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 464.01, ALogP 6.31, HBA 3, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: FKOWTFSDJJKWPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 444.34, ALogP 3.04, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1
InChIKey: LWBGVKUDZVPHDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 505.64, ALogP 4.57, HBA 5, HBD 2, PSA 86.68, QED 0.35
Compound (SMILES): CCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21
InChIKey: OSDICVXSLODULB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 519.67, ALogP 5.06, HBA 5, HBD 2, PSA 86.68, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl
InChIKey: KJDNHKBZPNGKCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 517.05, ALogP 4.75, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl
InChIKey: VRLOQYKKBMKSEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 501.05, ALogP 5.04, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc1)CC2
InChIKey: GEPAZHSJKGQJML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 527.09, ALogP 5, HBA 4, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: WNRPNBOORDHFSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 513.11, ALogP 4.42, HBA 5, HBD 0, PSA 47.1, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1cccc(N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: CBWBSLUIEODKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 513.11, ALogP 4.42, HBA 5, HBD 0, PSA 47.1, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: LQOJVFVDIIDILZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 556.13, ALogP 4.45, HBA 5, HBD 1, PSA 76.2, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: IIPLNNXKJLLFCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 541.12, ALogP 4.05, HBA 5, HBD 0, PSA 64.17, QED 0.41
Compound (SMILES): Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PCJCKCSFBICBNZ-PFZYVWIYSA-N
Target: S-adenosylhomocysteine hydrolase-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43865
Assay: Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 262.27, ALogP -0.8, HBA 7, HBD 4, PSA 117.42, QED 0.56
Compound (SMILES): Nc1nccc2c1ncn2C1=C[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: PCJCKCSFBICBNZ-NRZXQICZSA-N
Target: S-adenosylhomocysteine hydrolase-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43865
Assay: Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP -0.8, HBA 7, HBD 4, PSA 117.42, QED 0.56
Compound (SMILES): Nc1ncc(Br)c2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XGHPFIDDLHHTKE-ORCOQGSOSA-N
Target: S-adenosylhomocysteine hydrolase-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43865
Assay: Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.17, ALogP -0.04, HBA 7, HBD 4, PSA 117.42, QED 0.61
Compound (SMILES): Nc1ncc(Br)c2c1ncn2C1=C[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: XGHPFIDDLHHTKE-UTBOHETQSA-N
Target: S-adenosylhomocysteine hydrolase-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43865
Assay: Inhibition of S-adenosylhomocysteine hydrolase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.17, ALogP -0.04, HBA 7, HBD 4, PSA 117.42, QED 0.61
Compound (SMILES): N#Cc1cc(Br)ccc1/N=c1\ssnc1Cl
InChIKey: FXQXYAMWVMIBBZ-LCYFTJDESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 (unknown origin)-mediated glutamine transport
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.63, ALogP 3.72, HBA 5, HBD 0, PSA 49.04, QED 0.75
Compound (SMILES): COc1cccc(Oc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2Oc2cccc(OC)c2)c1
InChIKey: HONXILKYOFNTMF-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 542.63, ALogP 6.09, HBA 7, HBD 2, PSA 103.48, QED 0.2
Compound (SMILES): COc1ccc(Oc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2Oc2ccc(OC)cc2)cc1
InChIKey: ZGKLOMPLPGZQFL-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 542.63, ALogP 6.09, HBA 7, HBD 2, PSA 103.48, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccc(Cl)cc1)Cc1ccccc1Oc1ccc(Cl)cc1)C(=O)O
InChIKey: UOCICUPZUHGXCB-MHZLTWQESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 551.47, ALogP 7.38, HBA 5, HBD 2, PSA 85.02, QED 0.19
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccccc1F)Cc1ccccc1Oc1ccccc1F)C(=O)O
InChIKey: PEWJHOTYWVNRDO-VWLOTQADSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 518.56, ALogP 6.35, HBA 5, HBD 2, PSA 85.02, QED 0.23
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1cccc(F)c1)Cc1ccccc1Oc1cccc(F)c1)C(=O)O
InChIKey: BMWBWECXZDQPMO-MHZLTWQESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 518.56, ALogP 6.35, HBA 5, HBD 2, PSA 85.02, QED 0.23
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccc(F)cc1)Cc1ccccc1Oc1ccc(F)cc1)C(=O)O
InChIKey: SDWJEPIBURHXPF-MHZLTWQESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 518.56, ALogP 6.35, HBA 5, HBD 2, PSA 85.02, QED 0.23
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccccn1)Cc1ccccc1Oc1ccccn1)C(=O)O
InChIKey: OGKRGHHJBKQKQZ-QHCPKHFHSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 484.56, ALogP 4.87, HBA 7, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): COc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(OC)c2)c1
InChIKey: DVPGIFOQXACXCT-HKBQPEDESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 570.69, ALogP 5.67, HBA 7, HBD 2, PSA 103.48, QED 0.18
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccccc1Cl)Cc1ccccc1OCc1ccccc1Cl)C(=O)O
InChIKey: NKBSZKYQLRWUMB-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 579.52, ALogP 6.96, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1cccc(Cl)c1)Cc1ccccc1OCc1cccc(Cl)c1)C(=O)O
InChIKey: SONVGYSMKYWPIC-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 579.52, ALogP 6.96, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccc(Cl)cc1)Cc1ccccc1OCc1ccc(Cl)cc1)C(=O)O
InChIKey: CURAJBQGFZVWHK-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.52, ALogP 6.96, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): Cc1ccccc1COc1ccccc1CN(CC[C@H](N)C(=O)O)Cc1ccccc1OCc1ccccc1C
InChIKey: SAOIMXXQDOZOLG-HKBQPEDESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1
InChIKey: YGKNVAAMULVFNN-HKBQPEDESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): Cc1ccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2ccc(C)cc2)cc1
InChIKey: VLXIMIMCRVHGNT-HKBQPEDESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccccc1F)Cc1ccccc1OCc1ccccc1F)C(=O)O
InChIKey: KQUJLMQZLYSIQA-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 546.61, ALogP 5.93, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccc(F)cc1)Cc1ccccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: IWIYOBMPFZAQBZ-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 546.61, ALogP 5.93, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccccn1)Cc1ccccc1OCc1ccccn1)C(=O)O
InChIKey: VQPJHLGKMCPCQB-MHZLTWQESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 512.61, ALogP 4.44, HBA 7, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1cccnc1)Cc1ccccc1OCc1cccnc1)C(=O)O
InChIKey: OZMUUBSCOVQQOF-MHZLTWQESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 512.61, ALogP 4.44, HBA 7, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1cccc(C(F)(F)F)c1)Cc1ccccc1OCc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: VYJPZIWXGCNAGC-LJAQVGFWSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 646.63, ALogP 7.69, HBA 5, HBD 2, PSA 85.02, QED 0.14
Compound (SMILES): COc1ccc2cc(C(C)C(=O)N3CCSCC3)ccc2c1
InChIKey: NRSSJYANCHFWBR-UHFFFAOYSA-N
Target: Seed linoleate 9S-lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: P24095
Assay: Inhibition of soybean lipoxygenase assessed as formation of 13-hydroperoxylinoleic acid after 7 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.44, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIKey: XRBKJDHRNLCVHP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Cyclophilin A (unknown origin) at 0.625 nM to 10 uM by surface plasmon resonance analysis
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 597.76, ALogP 7.08, HBA 5, HBD 2, PSA 92.89, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=N/NC(=N)N)c2ccc(Cl)cc2)cc1OC
InChIKey: SPXKWYUYYZCLGN-HMWNBINRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) using APP-based peptide as substrate incubated for 60 mins by FRET analysis
Measurement: IC50 = 6423 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.83, ALogP 3.26, HBA 4, HBD 3, PSA 92.72, QED 0.42
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: LFIRWIMLICSGAH-CDHQVMDDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.48, ALogP 0.05, HBA 7, HBD 3, PSA 128.94, QED 0.32
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1C
InChIKey: QIXGQXRXAHGCIT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.91, ALogP 6.7, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): OC1CN(Cc2ccccc2)CCc2ccccc21
InChIKey: MNEDBWGEAFWGRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 253.34, ALogP 2.78, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1CN(CCCc2ccccc2)CCc2ccccc21
InChIKey: LZRKYVHTLBXSQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.4, ALogP 3.21, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2ccccc21
InChIKey: CQLJUEWREOSTCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cccc(/C=C/c2ccccc2)c1
InChIKey: LZINUFCUTQOYOO-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: SEMXFQLBQPCKNI-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(=O)Oc1ccccc1/C=C/c1ccccc1
InChIKey: WSPVVKRXXXCPAG-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: RHHOCRDIDRFKJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.57, ALogP 6.28, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): COc1ccccc1-c1cc(=O)c2ccc(OCCCCCCCCN3CCCC3)cc2o1
InChIKey: LFQCFZKUJYREDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.59, ALogP 6.28, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)c1
InChIKey: XDGZXILVEBGAJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.59, ALogP 6.28, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: BEACGUARNWJKCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 449.59, ALogP 6.28, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1OC
InChIKey: KVFWGUPLAOZNQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.62, ALogP 6.29, HBA 6, HBD 0, PSA 61.14, QED 0.27
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc(OC)c1OC
InChIKey: NSXSGNRPYBSNQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 509.64, ALogP 6.3, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2OCc2ccccc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: IGARDKYDERSJQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 525.69, ALogP 7.85, HBA 5, HBD 0, PSA 51.91, QED 0.16