lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: GHIFVVRABZHMRD-LSCFUAHRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 449.45, ALogP -0.71, HBA 12, HBD 3, PSA 179.75, QED 0.42
Compound (SMILES): Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: NBMWPRRMWQRHDU-LSCFUAHRSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of p60v-abl tyrosine kinase from Abelson murine leukemia virus
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 676.3, ALogP 0.92, HBA 16, HBD 8, PSA 317.46, QED 0.12
Compound (SMILES): CNc1nccc(-c2nc(C3CCNCC3)[nH]c2-c2cccc(C(F)(F)F)c2)n1
InChIKey: RHBGODQVOKDULK-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CKIalpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.42, ALogP 4.06, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CC1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: RDGQRZYRTFWBJR-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CKIalpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.43, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): COc1cc(C2C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: NEGLAHVNMIDVPL-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]GLP1 from rat GLP1 receptor expressed in HEK293 cells
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1069.18
Compound (SMILES): COc1cc(C2C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]GLP1 from rat GLP1 receptor expressed in HEK293 cells
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1077.16
Compound (SMILES): O=C1NS(=O)(=O)Nc2nc[nH]c21
InChIKey: BSAXWMSAVVOOHO-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.17, ALogP -1.19, HBA 4, HBD 3, PSA 103.95, QED 0.48
Compound (SMILES): O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JCAQMQLAHNGVPY-UUOKFMHZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 400.26, ALogP -2.99, HBA 10, HBD 6, PSA 209.54, QED 0.28
Compound (SMILES): O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IHLOTZVBEUFDMD-UUOKFMHZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.28, ALogP -3.11, HBA 9, HBD 5, PSA 163.01, QED 0.38
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.21, ALogP -2.71, HBA 9, HBD 6, PSA 203.38, QED 0.31
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3cccc4c(C)c[nH]c34)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: MYMSKXFGXABEON-OYYFJIJNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase expressed in human HEK293 cells by Western blot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1013.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(N)=O
InChIKey: XVOCEQLNJQGCQG-ACRSGXKRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1516.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YFSSMBIPKDBQSL-CLZHSDMDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 762.96, ALogP 3.52, HBA 6, HBD 8, PSA 217.09, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: GHJBYAJFOUQNRR-MQYLJLIZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 919.14, ALogP 2.27, HBA 8, HBD 12, PSA 308.09, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: RGMLIBBPSJGIRX-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 900.1, ALogP 2.97, HBA 8, HBD 10, PSA 274.87, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: CZJDWLOOIMAJCD-JXDKTPIUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1131.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: AYYVHEGPWNZVTO-YAQHVWCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 878.04, ALogP 2.48, HBA 8, HBD 10, PSA 283.49, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: KUAWHJJXPITBED-QBZLXUEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 891.09, ALogP 2.27, HBA 8, HBD 10, PSA 289.28, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KQJXXZXJHBEPSN-ZMJWJFPJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.79, ALogP 1.47, HBA 6, HBD 8, PSA 217.09, QED 0.08
Compound (SMILES): NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: WIJADCOBFJYNSF-JJZPZGAKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 650.74, ALogP 0.69, HBA 6, HBD 8, PSA 217.09, QED 0.08
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3314.85
Compound (SMILES): CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=S)N1C
InChIKey: JGBBILLMZPWNFU-QGZVFWFLSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated human Eg5 ATPase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(O)c2)NC(=S)N1C
InChIKey: JGBBILLMZPWNFU-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated human Eg5 ATPase activity
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O
InChIKey: GOKZWKYAKOVREM-MAKIOEOWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.51, ALogP 6.42, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCc2coc(Cc3ccoc3)c2)OC1=O
InChIKey: YIWFEASCLZQHBJ-MGPQNOLOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.51, ALogP 6.42, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc1C)C2
InChIKey: ARPODLIKPAMHSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.55, ALogP 5.17, HBA 7, HBD 2, PSA 108.28, QED 0.36
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QJFCXDKUQJGQSO-KFGZADJESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 822.07, ALogP -3.17, HBA 13, HBD 14, PSA 346.07, QED 0.02
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-SCSAIBSYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: YVAJWBACBRSVPR-NDUHRLLKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta HSD5 mediated conversion of testosterone to delta-4-androstene-3,17-dione
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 395.54, ALogP 4.74, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1
InChIKey: TUMJQFRANSTLTQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as substrate
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.5, ALogP 4.68, HBA 5, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIKey: SQUUVUDFHHMCTC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as substrate
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 453.59, ALogP 5.41, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.31, ALogP 1.71, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: MPZVHKLZCUEJFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.31, ALogP 2.02, HBA 3, HBD 3, PSA 83.22, QED 0.8
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C3CC3)c2c1
InChIKey: KYSCWFKYUJDVHS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 302.33, ALogP 2.68, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: CUUQICZMRYXTLF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.37, ALogP 3.07, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: NIGQQTBPLPXWSP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 2.78, HBA 5, HBD 1, PSA 81.68, QED 0.73
Compound (SMILES): CC(=O)NCCc1coc2ccc(C(N)=O)cc12
InChIKey: VIEBSWGQQLTIQK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.27, ALogP 1.21, HBA 3, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): NC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: XSVQVVXJSFYREP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.1, HBA 4, HBD 2, PSA 98.47, QED 0.75
Compound (SMILES): CNC(=O)c1ccc2occ(CCNC(C)=O)c2c1
InChIKey: FGUNVBUATYZLQB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 1.47, HBA 3, HBD 2, PSA 71.34, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2occ(CCNC(=O)C3CC3)c2c1
InChIKey: HPNFNZLUXKUCMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 1.86, HBA 3, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): CNC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: NGXHGMQVPFQMFQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.64, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1
InChIKey: CQWNTRFWWAONMJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 304.35, ALogP 2.93, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: WPUVYHBPRBDQLZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.38, ALogP 3.46, HBA 4, HBD 2, PSA 80.57, QED 0.88
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: VFPAHXTUSUVJEM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.32, ALogP 3.18, HBA 5, HBD 2, PSA 93.71, QED 0.75
Compound (SMILES): C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12
InChIKey: UOEGGYOPOMYPQQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.33, ALogP 2.85, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): CC(=O)NCCc1coc2ccc(NC(=O)C(F)(F)F)cc12
InChIKey: SUSDQVARBLWNKJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.26, ALogP 2.61, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC(C3=CCCN(C)C3)C2)cc1
InChIKey: BHNLBZUKHWTJKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 336.46, ALogP 1.65, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CCO2)C1
InChIKey: UHJVTQSGLLNIIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 378.54, ALogP 2.64, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccc(Cl)cc3)CCO2)C1
InChIKey: JESYENORHAVITR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.88, ALogP 1.99, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN1CCC=C(C2CN(S(=O)(=O)c3ccccc3)CCO2)C1
InChIKey: IMIRMOOXGWOXNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]Quinuclidinyl benzilate from muscarinic M1 receptor in Wistar rat cortex synaptosomal membrane
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.43, ALogP 1.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: FOZYKTUSOWWQGR-KNPYFFGGSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Binding affinity to Serratia marcescens chitinase B
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 674.72, ALogP -2.97, HBA 10, HBD 9, PSA 279.11, QED 0.07
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AFMKTQHRDBNAKW-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 275.37, ALogP 3.13, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: IYSZSRMLCQIVAJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 225.29, ALogP 3.56, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(CNc2ccc(C)cc2)cc1
InChIKey: JEZWNFUVMREVTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.31, ALogP 3.92, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H](O)CO
InChIKey: GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 23934.1 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1nc2sc3c(c2c2n[nH]c(=S)n12)CCCC3
InChIKey: XVKYVKUHLSBCQL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 276.39, ALogP 3.19, HBA 5, HBD 1, PSA 45.98, QED 0.64
Compound (SMILES): S=c1[nH]nc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4
InChIKey: PQXOHDIQJFCWFC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.46, ALogP 4.55, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIKey: KGVSTFTVOJYOKH-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.53, ALogP 6.62, HBA 6, HBD 2, PSA 112.74, QED 0.23
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N(C)S(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: BRKQFOZQLBPTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.64, ALogP 4.27, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: XTIIULLLRGBXKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 481.66, ALogP 5.03, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): COc1ccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1NS(C)(=O)=O
InChIKey: WTSMHXPVVATNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.63, ALogP 4.26, HBA 6, HBD 1, PSA 80.76, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: JMCBIKYQULEIOX-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 297.33, ALogP 0.5, HBA 5, HBD 0, PSA 80.75, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccccc1
InChIKey: LDLLYKAZPLGUFZ-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 283.31, ALogP 0.19, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1CC(=O)CN1S(C)(=O)=O
InChIKey: QTAWCJGFQMZWFT-LURJTMIESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 92600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 221.23, ALogP -1.24, HBA 5, HBD 0, PSA 80.75, QED 0.54
Compound (SMILES): O=C(NC1CCOc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: XMPBXUZPAWNGDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.49, ALogP 2.22, HBA 7, HBD 1, PSA 77.73, QED 0.7
Compound (SMILES): O=C(NC1c2ccccc2CCC1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: CNYUCQIDCSCYGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 1.74, HBA 7, HBD 2, PSA 88.73, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: GDOISIIWVAYJII-YJBOKZPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 1, HBA 7, HBD 2, PSA 88.73, QED 0.82
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: FMGZEUZJWPJRHN-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 1.1, HBA 7, HBD 2, PSA 88.73, QED 0.8
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-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 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIKey: YFIBTPCBIAMZLW-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 1.2, HBA 7, HBD 1, PSA 88.81, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: IUBMSLQOIUSAFA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using S-2302 as substrate assessed as para-nitroaniline release preincubated for 10 mins followed by substrate addition measured after 30 mins by HPLC-UV analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.61, ALogP 4.46, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12
InChIKey: LIBPMSGKTCOWCM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.19, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccccc3)c(=O)oc12
InChIKey: BAWGJERTTNYKTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KGKLIFKFUPGIEE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.33, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: BSNFVFFEEGERCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: SBUQDLLDTGCUFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 478.45, ALogP 4.64, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NC(C)C)cc2c1
InChIKey: HRBIDMDBDNPSIQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.28, ALogP 2.24, HBA 3, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1
InChIKey: NCOKDWPQUADBOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1
InChIKey: ISMFAIDKRMYKSY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.39, ALogP 3.89, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: OZSQFAOGBXJZMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: FPUSGBFAZGKFJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(CCN(C)CCN2CCCCC2)cc1
InChIKey: HFIXKYCVEYCJOY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 12893 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.42, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: WXNMBSMVRGWTNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): c1ccc(Cc2c[nH]cn2)cc1
InChIKey: HREUGOAZLRNTEM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 158.2, ALogP 2, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCCCc1c[nH]cn1
InChIKey: YOTBOYFKPMRBAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as beta galactosidase activity
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 124.19, ALogP 1.75, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCO3)cc1
InChIKey: XIGAJUVEUZPGFO-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 342.37, ALogP 0.01, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: AMRNFCHSNOKVDZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.83, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WTQKKLLPYZOULB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RXQRMKXPLSFHNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIKey: LFTJOXDFIITNTM-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.51, ALogP 0.85, HBA 7, HBD 2, PSA 97.6, QED 0.75
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O
InChIKey: CGOMLRVFZYLLDP-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 0.59, HBA 7, HBD 2, PSA 111.59, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O
InChIKey: FZSSOQWBTYVEQY-YOEHRIQHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki > 4040 nM (pChEMBL 5.394000053405762)
Descriptors: MW 403.48, ALogP 0.59, HBA 7, HBD 2, PSA 111.59, QED 0.7
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)C(C)C3)cc2[nH]1
InChIKey: PHNRBVJUYTWJPU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.99, ALogP 4, HBA 5, HBD 2, PSA 55.39, QED 0.69
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)C(C)(C)C3)cc2[nH]1
InChIKey: FREVTQCDQDOYGR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.02, ALogP 4.39, HBA 5, HBD 2, PSA 55.39, QED 0.66
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3C[C@@H]4C[C@H]3CN4CCO)cc2[nH]1
InChIKey: INBDCFQVZRNXGZ-STQMWFEESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.97, ALogP 3.75, HBA 5, HBD 2, PSA 55.39, QED 0.7
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: ARWQQHFFCBOLCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.55, ALogP 3.59, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC1(C)COC(c2cccc(Cc3c[nH]cn3)c2)=N1
InChIKey: ZNVMEAWYMJXRHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.32, ALogP 2.56, HBA 3, HBD 1, PSA 50.27, QED 0.92
Compound (SMILES): c1ccc(-c2cccc(Cc3c[nH]cn3)c2)cc1
InChIKey: GSLLVEOVBVOMBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.3, ALogP 3.67, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)c1cccc(Cc2c[nH]cn2)c1
InChIKey: SHQNNJIERWMYHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at guinea pig histamine H3 receptor assessed as inhibition of electrically induced twitch contraction
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 256.35, ALogP 3.62, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC(C)(C)C#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: KZWRVJZTROHTQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at guinea pig histamine H3 receptor assessed as inhibition of electrically induced twitch contraction
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 238.33, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): C(#Cc1cccc(Cc2c[nH]cn2)c1)c1ccccc1
InChIKey: VIPAIZRIFZFESY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylase activity
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 258.32, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCO3)cc1
InChIKey: HITGUJDZSMUCGR-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 356.4, ALogP 0.4, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCCO3)cc1
InChIKey: QLHFEEXZYDBHBZ-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 370.43, ALogP 0.79, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCO2
InChIKey: PEWQDXCIGJCUHE-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 328.35, ALogP -0.3, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCO2
InChIKey: BMWSCLBVMGXTRY-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.37, ALogP 0.09, HBA 6, HBD 2, PSA 105.17, QED 0.6