lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC
InChIKey: DYSDUQPAIATDAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.47, ALogP 2.74, HBA 10, HBD 1, PSA 116.52, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: JGFZPZGREYNUPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.44, ALogP 3.28, HBA 9, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC
InChIKey: VPDYUDURNXPNMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.49, ALogP 3.3, HBA 10, HBD 1, PSA 118.85, QED 0.32
Compound (SMILES): COCCOc1cc2c(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)ncnc2cc1OC
InChIKey: QPNALTDCQOTWLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 479.49, ALogP 3.3, HBA 10, HBD 1, PSA 118.85, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OCCN5CCCCC5)cc34)cn2)c1
InChIKey: OSEYUXXMDLYZKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 532.6, ALogP 4.14, HBA 10, HBD 1, PSA 112.86, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1
InChIKey: JQDTYPFSLIFJAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.57, ALogP 3.75, HBA 10, HBD 1, PSA 112.86, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)cc(OC)c34)cn2)c1
InChIKey: XLZFINWQTYEKJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.44, ALogP 3.28, HBA 9, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(C#N)cc34)cn2)c1
InChIKey: RDWQPGCGRCTSIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.44, ALogP 3.75, HBA 8, HBD 1, PSA 111.29, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: NZTCZQRXCIAJMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.45, ALogP 3.89, HBA 8, HBD 1, PSA 96.73, QED 0.45
Compound (SMILES): CCn1cc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: WDDLXDTWOAENKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.43, ALogP 2.49, HBA 10, HBD 1, PSA 118.21, QED 0.46
Compound (SMILES): CCn1cc(NC(=O)Cc2cc(Oc3ccnc4cc(OC)c(OC)cc34)n[nH]2)cn1
InChIKey: VSAFHDPEDTWNLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 3.17, HBA 8, HBD 2, PSA 116.18, QED 0.45
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4ccc(N(C)C)cn4)cc3)c2cc1OC
InChIKey: OEZUXIBNCYTQAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.51, ALogP 4.08, HBA 8, HBD 1, PSA 98.7, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: KZEVRYRKBGRMEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 1.65, HBA 6, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): Clc1cccc(Nc2nc(N3CCOCC3)nc(-n3cccn3)n2)c1
InChIKey: VNVRMVFZWARUCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.81, ALogP 2.29, HBA 8, HBD 1, PSA 80.99, QED 0.77
Compound (SMILES): Cc1nccn1-c1nc(-c2cccc(O)c2)nc(N2CCOCC2)n1
InChIKey: UNUGKBSCAVJWQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.37, ALogP 1.57, HBA 8, HBD 1, PSA 89.19, QED 0.78
Compound (SMILES): Cc1nccn1-c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1
InChIKey: CXMFAGNDMKVUMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.36, ALogP 0.24, HBA 10, HBD 1, PSA 120.76, QED 0.71
Compound (SMILES): CCc1nccn1-c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1
InChIKey: KSXKHJWAISWHSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.44, ALogP 2.6, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CCc1cc(C(F)(F)F)nn1-c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1
InChIKey: CIOQQBODAJMFKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 443.43, ALogP 3.62, HBA 7, HBD 1, PSA 84.75, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)nc(-n3ccnc3C)n2)c2cc[nH]c12
InChIKey: JNFCYFOVXWKHNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.44, ALogP 2.66, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CC1(C)c2ccc(C3CCN(C4CC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BMDPGNPXJLGRNG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.53, ALogP 5.25, HBA 3, HBD 1, PSA 59.89, QED 0.63
Compound (SMILES): CC1(C)c2ccc(C3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BEDCQQQSSFVMSE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): CC1(C)c2ccc(N3CCN(C4CC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: XBYKYBGMXNLGRZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.52, ALogP 4.19, HBA 4, HBD 1, PSA 63.13, QED 0.69
Compound (SMILES): CC1(C)c2ccc(N3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: RBSAMVNHONKHPO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZRQHFJCEWQABGC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.58, ALogP 4.76, HBA 4, HBD 1, PSA 63.13, QED 0.64
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: NNOQDCPCPZUPJA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.6, ALogP 5.15, HBA 4, HBD 1, PSA 63.13, QED 0.6
Compound (SMILES): CC1(C)c2cc(N3CCC(N4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: OVRQGEYZDUHJNZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 2991 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.57, ALogP 4.21, HBA 5, HBD 1, PSA 72.36, QED 0.63
Compound (SMILES): Cc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GXWLTJGZFHXMSX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 468.6, ALogP 4.52, HBA 5, HBD 1, PSA 72.36, QED 0.6
Compound (SMILES): CCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: RTXGTUWRJFXBLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.66, ALogP 5.16, HBA 5, HBD 1, PSA 72.36, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: TVAZCOBMNDAYMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 402.56, ALogP 3.95, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIKey: WYFHMAYTPGRAGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 400.54, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: XFWGKHADUBPWFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.55, ALogP 4.09, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): COc1cc(C(C)(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: XJQFLVIDXNPJKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.59, ALogP 3.96, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1cc(C2(C(=O)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O
InChIKey: AWHCEFVPPXQCPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.57, ALogP 3.71, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(NC(=O)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CCDVJVRCTNQEOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PZBFWVXPFCYQDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 420.55, ALogP 4.3, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MGIAWEQCVGZBOI-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.53, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C(=O)NCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XVKVWVSICFWXTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.86, ALogP 3.27, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C(=O)NCc1ccc(Br)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JKMIMEQWJAPXHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.31, ALogP 3.38, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CC(C(=O)NCc1ccc(I)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VPPQINADSXUMDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 476.31, ALogP 3.22, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CC(C(=O)NCc1ccc(Cl)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JIQONNXVXZOTSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.31, ALogP 3.92, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RTCONTPQCAAPGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 418.41, ALogP 3.64, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: WZDAWIGJXMPIOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.44, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: ZVWOYFINMRDWKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.44, ALogP 2.93, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): CC(C)c1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: CHKDHCHIZLAWCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 392.5, ALogP 3.74, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(C(=O)NCc1ccc(C2CC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AKXKHUJXVDJZEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.48, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C(=O)NCc1ccc(C2C=CCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XLVSBBAKCTYGEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.52, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C(=O)NCc1ccc(C2CCCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KUJXVPHLRPKHHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.53, ALogP 4.27, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(C(=O)NCc1ccc(C2CCCCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BIUPXCVGRCQZHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.56, ALogP 4.66, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BBXCMDOREOIVNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.51, ALogP 4.28, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1Br)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OGEDZPMLQBXECY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 485.42, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1C#N)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IVZCTPOSLHYVDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.53, ALogP 3.79, HBA 4, HBD 2, PSA 99.06, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc2ccccc2c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OGHRHBJWRKPAEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.48, ALogP 3.77, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CC(C(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QERPRXOXUGPMNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.55, ALogP 3.96, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1ccc(CCCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: JYJFYPANGZFUDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.52, ALogP 3.67, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccc(CCCNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: JYJFYPANGZFUDB-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 406.52, ALogP 3.67, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccc(CCCNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: JYJFYPANGZFUDB-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.52, ALogP 3.67, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: OQYCEXVXYNTZJY-AATRIKPKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.51, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CC(C(=O)NCCCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BMBZWMQGQVEOCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.91, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21
InChIKey: WMUOCKJUZCEMCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.46, ALogP 2.67, HBA 9, HBD 2, PSA 124.5, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc21
InChIKey: DINCQWMGMYFLCH-IEBWSBKVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.54, ALogP 4.36, HBA 8, HBD 2, PSA 111.61, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: IRUKUIBQFXFZTM-IEBWSBKVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.53, ALogP 4.5, HBA 8, HBD 2, PSA 111.61, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: RJLIHNHRYRDQHO-WIYYLYMNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.56, ALogP 4.53, HBA 8, HBD 1, PSA 102.82, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: YXZBQCQAYNRRFP-IEBWSBKVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.5, ALogP 3.35, HBA 9, HBD 2, PSA 120.84, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: GBNXVWADDOZSLG-VGOFRKELSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.5, ALogP 3.7, HBA 9, HBD 2, PSA 120.84, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: RXQBATCWIIRYFZ-SJLPKXTDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.52, ALogP 2.92, HBA 9, HBD 3, PSA 123.64, QED 0.38
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: BPVKBARHCLRGKI-DYESRHJHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.52, ALogP 3.27, HBA 9, HBD 3, PSA 123.64, QED 0.37
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: TZOLUHQWLXJGBH-XMSQKQJNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.53, ALogP 3.14, HBA 9, HBD 2, PSA 131.92, QED 0.3
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
InChIKey: PLZWVXKEQYGKTJ-AUSIDOKSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.55, ALogP 3.53, HBA 9, HBD 2, PSA 131.92, QED 0.38
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
InChIKey: WAJYOJVNNBMVIM-AUSIDOKSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.56, ALogP 3.39, HBA 9, HBD 2, PSA 131.92, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: BFZLDRFGXXMKES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.48, ALogP 4.63, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: UNYBBLITYOSZKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.49, ALogP 4.58, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)Cc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)c1
InChIKey: OOXUOKDYYPUDQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP 4.63, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: UZYXETLFKQALDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 460.49, ALogP 4.77, HBA 7, HBD 2, PSA 103.83, QED 0.39
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: DTHOTEZEHTUKLO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 3.93, HBA 8, HBD 1, PSA 108.87, QED 0.38
Compound (SMILES): COc1cccc(C(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: RYLLQWXUGUNWBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 6144 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.48, ALogP 4.38, HBA 7, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: MSJCVIDKNLTFQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 445.48, ALogP 4.38, HBA 7, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: OVTHZKRCTBBAOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.48, ALogP 4.63, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc(COc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: XYFGHOWVIROTAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.45, ALogP 5.03, HBA 7, HBD 0, PSA 71.93, QED 0.4
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)n[nH]1
InChIKey: HWXPNIATGYCXGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 433.47, ALogP 3.91, HBA 7, HBD 2, PSA 111.25, QED 0.43
Compound (SMILES): CCn1ccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)n1
InChIKey: WWSUCZQRKHASNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cn[nH]c4)cc3)c2cc1OC
InChIKey: YVYMHSPGVOWRQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.34, HBA 7, HBD 2, PSA 111.25, QED 0.48
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C)c4)cc3)c2cc1OC
InChIKey: RNIJHXFMJVFHLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 419.44, ALogP 3.35, HBA 8, HBD 1, PSA 100.39, QED 0.49
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
InChIKey: BJTVHTAPKJNNGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cn1
InChIKey: MMCWBZCSGNCOMQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.48, ALogP 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: TWYCZJMOEMMCGC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.5, ALogP 4.4, HBA 8, HBD 1, PSA 100.39, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: FQGHYVHLTQUXGX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.51, ALogP 4.35, HBA 8, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CN(Cc1ccncc1)C(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: RNUQVLPAAPSKGH-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.57, ALogP 3.95, HBA 5, HBD 1, PSA 65.9, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1)c1ccncc1
InChIKey: SYUFFODKYFQNKR-PBBNMVCDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): O=C(NCc1ccnc2ccccc12)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: BLVTYAOGMSRRPZ-YTTGMZPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.6, ALogP 4.77, HBA 5, HBD 2, PSA 74.69, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IUJKVSRFVDSMJK-MHZLTWQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 439.52, ALogP 3.93, HBA 5, HBD 2, PSA 74.69, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FJMHXOYGOGYKAU-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.55, ALogP 4.22, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: IPGBSWJQXVYQBT-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 530.65, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: GQZCCXOGTHJTFK-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.58, ALogP 4.23, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): CS(=O)(=O)Oc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: IFVVAVDCKGJFSK-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.65, ALogP 3.56, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): N#Cc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: BJMJYODXDWMFDH-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.56, ALogP 4.09, HBA 5, HBD 2, PSA 85.59, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)nc1
InChIKey: YQMHKWPHLMVWLN-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 483.57, ALogP 3.62, HBA 6, HBD 2, PSA 83.92, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)cc1OC
InChIKey: BDWCIDSXORGMEX-HKBQPEDESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.61, ALogP 4.23, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)cc(OC)c1
InChIKey: DBVCMEXOYUZQJM-HKBQPEDESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.61, ALogP 4.23, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c(OC)c1
InChIKey: WBHJOSGWNQHLCM-HKBQPEDESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.61, ALogP 4.23, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: DCRZEJJUPRPPOS-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.54, ALogP 4.36, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): Cc1cc(CN(C)C(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)on1
InChIKey: HVWVSAVLGKOEBY-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.56, ALogP 3.86, HBA 6, HBD 1, PSA 79.04, QED 0.57
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: PLYGOFXFDNGSQZ-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.6, ALogP 4.6, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OINRDKHSDNWICI-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.58, ALogP 4.35, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OPHMVUHOAQVGHE-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 3.43, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CC[C@@H](C)NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CFEBEGNWVYAYDX-BCHFMIIMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.54, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CWFNNQMBLVACQD-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: WHUKRVZMYYJSJL-NDEPHWFRSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 2.44, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: IERBLZLEQYZHMU-LJAQVGFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 3.03, HBA 5, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: LIYRHLZYJZBQCM-HKBQPEDESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.42, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): CNC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: QAOWEZMLHINPHR-LJAQVGFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.82, HBA 5, HBD 3, PSA 94.14, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: BVTIVQKMMMOOTF-PMERELPUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 3.64, HBA 5, HBD 2, PSA 65.04, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OMQWCWIEQOEJBD-MHZLTWQESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63