lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase in rat cortex
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: RGFKKMLDMSOCFY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.64, ALogP 5.04, HBA 6, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): O=C1Cc2c(OCCN3CCc4ccccc4C3)ccc(F)c2N1
InChIKey: UFPMVMHWBPUCTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.37, ALogP 2.76, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1Cc2c(OCCNCC3CCCCC3)ccc(F)c2N1
InChIKey: IWPODTZOHNIYFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.38, ALogP 2.87, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)CC1
InChIKey: KKIOBDXUQCQOTL-AWRGLXIESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.63, ALogP 3.67, HBA 4, HBD 3, PSA 67.43, QED 0.52
Compound (SMILES): Clc1c[nH]c2cccc(OCCNCCCCc3ccccc3)c12
InChIKey: MYZONUPBZFDODL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A r receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.87, ALogP 4.81, HBA 2, HBD 2, PSA 37.05, QED 0.55
Compound (SMILES): Clc1ccc(OCCNCc2ccccc2)c2cc[nH]c12
InChIKey: VWVPMNHCCNZAGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 300.79, ALogP 3.99, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): O=C(CCc1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: XKAYYQOZIMXLDI-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 345.83, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: UNSHXMLAORMCQA-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: RGVXOHBJCGPTQH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from human Adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ODISHMFPJYIVHR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.49, ALogP 4.11, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-GYSLRPEDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): O=C1Cc2c(OCCNCc3ccsc3)ccc(F)c2N1
InChIKey: YPZRCWNVQVKPJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.36, ALogP 2.55, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QLOZGTZEJDNWFT-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CCc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: VUVHONBYYKJWAW-KRWDZBQOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): O=C1Cc2c(OCCNCc3cccs3)ccc(Cl)c2N1
InChIKey: MXDAPRHGJIKJMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 322.82, ALogP 3.06, HBA 4, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Clc1ccc(OCCNCc2ccccc2)c2c(Cl)c[nH]c12
InChIKey: MOXUIBWAFLAGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.23, ALogP 4.64, HBA 2, HBD 2, PSA 37.05, QED 0.64
Compound (SMILES): O=C(c1c[nH]c2cccc(OCCNCc3ccccc3)c12)C(F)(F)F
InChIKey: NQQDGDDHTBBKPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand on 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.35, ALogP 4.08, HBA 3, HBD 2, PSA 54.12, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: LPGUYDKCWIULOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.51, ALogP 4.32, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): Fc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: CCIIKCAPSDBABC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency at M-2 receptor by inhibiting forskolin induced c-AMP formation in CHO-M2 cells human M2 receptor
Measurement: EC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.38, ALogP 1.92, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIKey: PXKGUWFDUOGBTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.41, ALogP 2.69, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN(C)C)cc1
InChIKey: IGMHULHXAVBOIX-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 3.5, HBA 6, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): O=C1Cc2c(OCCNCc3ccsc3)ccc(Cl)c2N1
InChIKey: YJANKLWIHLPIFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 322.82, ALogP 3.06, HBA 4, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
InChIKey: GGNPRFIUKYTFLP-MLCCFXAWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.4, ALogP 1.41, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(NCc4ccccc4)CC3)cc2)cc1
InChIKey: MALRHJHVJCYQHD-PUUKEUDRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 (potent inhibitor)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1
InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIKey: WKYNDNVMBNENDU-JOCHJYFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 24061 nM (pChEMBL 4.619999885559082)
Descriptors: MW 475.56, ALogP 3.42, HBA 6, HBD 2, PSA 111.16, QED 0.63
Compound (SMILES): Cc1cc(N)nc(CC(C)C)c1
InChIKey: VMTPVCVORKDABN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 164.25, ALogP 2.17, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C#N)ccc4c3=O)C[C@@H]21
InChIKey: AROSMOXZDJFPHJ-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas deferens
Measurement: Kd = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 1, PSA 91.12, QED 0.7
Compound (SMILES): C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIKey: MMSNEKOTSJRTRI-LLVKDONJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.37, ALogP 2.99, HBA 3, HBD 2, PSA 66.56, QED 0.52
Compound (SMILES): CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DGZARDVMPOFZHA-GDBMZVCRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.51, ALogP 3.1, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): COCCOC(=O)N(C)C1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: KVUZGLYOUHGFEF-SLXFGWRHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 7069 nM (pChEMBL 5.150000095367432)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: OPPSVVRCTWTXLK-SJORKVTESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.49, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIKey: KQQGSWIVATVKRC-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas deferens
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): CCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: CNVCLEPNZAFTKK-RTWAWAEBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.59, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO
InChIKey: NJCSEXFBNXQBFK-UXHICEINSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 1.99, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4CCNC4=O)CC3)cc2)cc1
InChIKey: XXCBSIYZQACPFC-OBFZPWGMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 3307 nM (pChEMBL 5.480000019073486)
Descriptors: MW 487.58, ALogP 2.68, HBA 5, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SXFDETGXHVKYJE-MOPGFXCFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 2.72, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: QICZKEXYEUFFTG-MSOLQXFVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.51, ALogP 2.33, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(O)C3)cc2)cc1
InChIKey: SMIPFSAKTAQFJC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4C(=O)CNC4=O)CC3)cc2)cc1
InChIKey: DVNVXZQJDUVWTB-RWWKDMOOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 2.2, HBA 6, HBD 3, PSA 142.11, QED 0.47
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: XTNDKIPXZCROEY-UXHICEINSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.57, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1
InChIKey: KHCVBQLHKXPRJT-GMLYINLCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 20498 nM (pChEMBL 4.690000057220459)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(C)S(C)(=O)=O)C3)cc2)cc1
InChIKey: CPDXTLZUFAYJLD-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.63, ALogP 2.54, HBA 6, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): CCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: JPKRVTXRYYGNMK-TZIWHRDSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.66, ALogP 4.48, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: GWXMWHCYBJJJND-GDBMZVCRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.52, ALogP 2.53, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
InChIKey: RETZIRPJWJFESI-BHWOMJMDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.42, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.8
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): NCCSSCCN
InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by isothermal calorimetric titration
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: Gasdermin-D (SINGLE PROTEIN), Homo sapiens
UniProt: P57764
Assay: Inhibition of GSDMD in human monocyte/macrophages assessed as inhibition of pyroptosis in presence of Cu2+
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards Dopamine receptor D2 in rat striatum using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCCCC3)cc2)cc1
InChIKey: NPZDPBHMFYXBRP-HXUWFJFHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 15147 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.5, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIKey: BTZXQMHZPVTFBL-YITPRAEKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(NCc4ccccc4)C3)cc2)cc1
InChIKey: ZYWQCDFNGKDOSB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(Nc4ccccc4)C3)cc2)cc1
InChIKey: LJNWPYWHBAYDNO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COCCOC(=O)N(Cc1ccccc1)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: YHTDLXCRQOJRHH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 610.73, ALogP 4.94, HBA 7, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CBQDRESFZVYMJZ-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AFCSRSLSUATDRN-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.86, ALogP 1.52, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: AOWXOHHSFCOOOB-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHXFQZSRCZLJQI-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SOBIQASFWVQIRM-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in rat hippocampus
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): COc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IVXWVHHHBJNBQU-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.45, ALogP 0.74, HBA 10, HBD 3, PSA 122.75, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MGCMVGTZTCDFSS-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 9.98 nM (pChEMBL 8)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MBYQFUKERMUKDQ-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccc(OC)cc2C1O3
InChIKey: JHBJXFJNSKBBLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 6027.8 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: ZGWVRJWWDJNRNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 301.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.48, ALogP 4.12, HBA 6, HBD 1, PSA 73.02, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccncc2)cnc1O
InChIKey: SEQOYYYZFNJQSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 197.2, ALogP 1.72, HBA 4, HBD 1, PSA 69.8, QED 0.76
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: ZFQPOANUZSLNNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 333.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.43, ALogP 3.8, HBA 5, HBD 1, PSA 63.79, QED 0.7
Compound (SMILES): CCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PPAUYLKOXHOIRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 359.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: WENKIEOMTSYROD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1498.3 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.45, ALogP 3.81, HBA 6, HBD 1, PSA 73.02, QED 0.66
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: YRFHAYJJVGLEQC-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OCC)ccc2C1O3
InChIKey: BDIZCMDNZUBLMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(C)ccc2C1O3
InChIKey: WZEWMBNWOJJFNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 464.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPVJDWGCBDOOLG-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 14.23 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: CFROMQQFSYBIHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 1, PSA 63.79, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1Oc3ccc4[nH]c(C)cc4c3CN1CC2
InChIKey: KPZUVZJSQLBQHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4741.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.42, ALogP 3.94, HBA 4, HBD 1, PSA 46.72, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: GVRIVFLIGBHYRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3713.8 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.43, ALogP 4.1, HBA 4, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
InChIKey: RNUCRXHRBPLYTA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(C)c2C1O3
InChIKey: BLDNOAIVFGARLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1474.8 nM (pChEMBL 5.829999923706055)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Oc4ccccc4)ccc2C1O3
InChIKey: QELYJMWPIJVOGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2633.7 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.53, ALogP 5.89, HBA 5, HBD 1, PSA 63.79, QED 0.39
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]- diprenorphine from delta-receptor expressed in HEK 293 cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZMHWWLNGSXCFPD-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 442.42, ALogP 1.75, HBA 9, HBD 3, PSA 113.52, QED 0.4
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: QCKRJTMYXCHUDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 9927.5 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.71, HBA 4, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WCFYDVIQAOFHDK-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFPIEKGCAIJSAU-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 99.49 nM (pChEMBL 7)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OC(C)C)c34)OC21
InChIKey: QPMSDLVPDBQHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)cc34)OC21
InChIKey: IWGSNHPEKKRXQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 9735.2 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.39, ALogP 3.93, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: RFGAQVIVJYKHHC-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KCQUOFKAISTLEW-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(Cc4ccccc4)C(C)=O)C3)cc2)cc1
InChIKey: CYDOQDKDFWIELG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: FABDEVCIFFZYAX-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.52, ALogP 3.56, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)CC1
InChIKey: ANEFYSGBRXOCQZ-WRALFONMSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.25, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MNTZHLHHOJLERY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.48, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: DUYXXIKSTBHSGJ-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): c1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JHLJHQQFPBTTJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.49, ALogP 5.37, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IVFMKMCSJZZCKV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity against Angiotensin II receptor, type 2 binding
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 630.69, ALogP 6.32, HBA 8, HBD 1, PSA 112.29, QED 0.23