lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: KZEVRYRKBGRMEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.81, ALogP 2.29, HBA 8, HBD 1, PSA 80.99, QED 0.77
Compound (SMILES): CCc1nccn1-c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1
InChIKey: KSXKHJWAISWHSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated p70S6K phosphorylation at Thr389 in human PC3 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated p70S6K phosphorylation at Thr389 in human PC3 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated p70S6K phosphorylation at Thr389 in human PC3 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 2521 nM (pChEMBL 5.599999904632568)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 3124 nM (pChEMBL 5.5)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using Bio-Gastrintide 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)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: IRUKUIBQFXFZTM-IEBWSBKVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: YXZBQCQAYNRRFP-IEBWSBKVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 10 nM (pChEMBL 8)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 100 nM (pChEMBL 7)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: 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 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: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.51, ALogP 4.35, HBA 8, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CWFNNQMBLVACQD-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: NMPAJDNRYQXHBH-XGCAABAXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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 480.59, ALogP 2.2, HBA 6, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: YUOZXCMLTVGRGZ-PBBMNAFMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 539.15, ALogP 5.76, HBA 6, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccccc1
InChIKey: GUMNIDBFNHVRBD-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 268.31, ALogP 3.19, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)cc1
InChIKey: WVDDMJTWFGHTGZ-VMPITWQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 206.24, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCc1ccccc1
InChIKey: BXWNTILBZDXIHJ-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccccc1O
InChIKey: CBAJTWKEWMVXLX-PKNBQFBNSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ linked geraniol oxidation by fluorescence analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 247.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXHLKGHIDPMPHM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.93, ALogP 5.84, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OPXIAQIQFMLKDK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): [O-][S+](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: YUXGGLCIOFCGBA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.93, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ARWONURFSGKTJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.88, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QEVFANOTWOZMFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 364.92, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QLMIVFXMQPUHKG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.47, ALogP 5.15, HBA 3, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: TYJIKVPYZAVEMZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 348.85, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GUOQPFNLBAXWIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: DFNAAFSXZVGDBJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: XHIUHIDIRNZTAW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GTBFEJIEYNPFMI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 314.41, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WRSUPAJSUHYUKP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.45, ALogP 2.92, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: FGFQEEFTBWHCLW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.38, ALogP 2.21, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: NSMCYUMPIGJKHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IESJRUUOIHDONG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.46, ALogP 3.53, HBA 4, HBD 0, PSA 19.37, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPDDCCYSOYRMEC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIKey: FQMCYRFTDPSQKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated MK2 phosphorylation in anisomysin-stimulated human HeLa cells after 2 hrs by immunoblot analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.53, ALogP 4.38, HBA 7, HBD 2, PSA 98.14, QED 0.57
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)cc1
InChIKey: XWIZEHJOUXPUMM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.64, ALogP 6.48, HBA 6, HBD 2, PSA 81.07, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2cccc(CC(=O)O)c2)n1
InChIKey: CGJUPBWRNWJEHX-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 533.65, ALogP 5.66, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): O=C(O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)c1
InChIKey: IQMKTZJMVCUBEI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)cc1
InChIKey: QCJBILYMMQGBOL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5o4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: XBUVDZQWJBXQFR-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 558.75, ALogP 6.02, HBA 7, HBD 1, PSA 70.84, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: BWSHDRWLKAYFNJ-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 570.76, ALogP 6.17, HBA 7, HBD 1, PSA 70.84, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: QKADSHKUXVGWTL-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 557.76, ALogP 5.76, HBA 6, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: ZOPRMPCWLQFXSO-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.78, ALogP 5.9, HBA 6, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(C(F)(F)F)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: GGLJTFZSSXJGEQ-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.75, ALogP 5.9, HBA 8, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(Br)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: LLRJQSKRPBWVEO-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.65, ALogP 5.64, HBA 8, HBD 1, PSA 70.59, QED 0.37
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(C)ccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: XHHVRKUFLGSPRF-XNFLFYSQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 584.79, ALogP 6.48, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: CRJJIECNFFXCPM-AVKOWRSVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 506.67, ALogP 4.24, HBA 7, HBD 2, PSA 92.42, QED 0.6
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: FYTDOEQWJQDUHP-QYPWACJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.66, ALogP 4.91, HBA 6, HBD 2, PSA 87.49, QED 0.58
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: ASTLORKVWVGYIF-FZNHGJLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.6, ALogP 3.75, HBA 6, HBD 2, PSA 87.49, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1cccc(I)c1)c1ccccc1
InChIKey: VBXHSGJTMUBAJO-AFAPVMNMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human vasopressin V2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 829.78, ALogP 6.19, HBA 6, HBD 1, PSA 102.5, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1cccc(F)c1)c1ccccc1
InChIKey: OLXUIYYQOXRLQS-AFAPVMNMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 721.87, ALogP 5.72, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): Cc1cccc(/C=C/[C@@H]2[C@H](N3C(=O)OC[C@@H]3c3ccccc3)C(=O)N2[C@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: POVCGZXXAPOAIT-OGLIIGCHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 717.91, ALogP 5.89, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: REXRIHWOPDXJCK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in baculovirus system using panvera peptide as substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.55, ALogP 4.63, HBA 5, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: PMGQVUWIUCIVNR-SANMLTNESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 627.75, ALogP 4.41, HBA 9, HBD 4, PSA 176.61, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GDDBBINSPFXMKT-PPHZAIPVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 627.75, ALogP 4.41, HBA 9, HBD 4, PSA 176.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: KYPRCPIEBXYIAR-VWLOTQADSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 645.78, ALogP 4.11, HBA 10, HBD 4, PSA 176.61, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: FYLZETVUGWJRIK-LJAQVGFWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 661.76, ALogP 4.6, HBA 9, HBD 4, PSA 176.61, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: YCKNYAZFPVOKTN-HKBQPEDESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 700.8, ALogP 5.08, HBA 9, HBD 5, PSA 192.4, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)C
InChIKey: LZLVXOUQSNOSCL-SANMLTNESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 613.72, ALogP 4.02, HBA 9, HBD 4, PSA 176.61, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: TVPSJQIEGFPHDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 576.66, ALogP 5.17, HBA 8, HBD 3, PSA 147.51, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: XTYVWLNNUKIEBG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1cccc(F)c1
InChIKey: NVSQVRFOVAFHAL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc(F)cc1
InChIKey: AZLAFCAERPLUTD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1
InChIKey: FXSMHFOLAPYERG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 655.55, ALogP 5.93, HBA 8, HBD 3, PSA 147.51, QED 0.08
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: UXKLXWUPKCCRON-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 606.68, ALogP 5.18, HBA 9, HBD 3, PSA 156.74, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: AHJAPGPWWMVZDJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 612.71, ALogP 4.72, HBA 9, HBD 3, PSA 164.58, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: OCJVGCOMWKKZEN-TVWVQYNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.72, ALogP 5.21, HBA 7, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2cccnc2s1
InChIKey: VCFBBMLFDTXNGZ-FKHBXXRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.71, ALogP 4.61, HBA 8, HBD 2, PSA 100.38, QED 0.56
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: KGKXAKYOMFUCOT-HEMRQEIGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.68, ALogP 4.65, HBA 8, HBD 2, PSA 113.52, QED 0.53
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-LOSJGSFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15