lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccc(F)cc34)cc2)cc1
InChIKey: RAAXNZBAEGXGAF-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.61, ALogP 8.57, HBA 3, HBD 1, PSA 59.67, QED 0.2
Compound (SMILES): O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: YRLFPQSXOJVOLS-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 607.66, ALogP 7.88, HBA 5, HBD 1, PSA 97.05, QED 0.16
Compound (SMILES): C[C@H](/C=C/C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: KBVMGHAMQVTDRZ-JSWOFTHJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonistic activity against human VDR in presence of 1,25(OH)2D3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.79, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.33
Compound (SMILES): Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: RSEFDAKYCYLNIE-KEOHHSTQSA-N
Target: Ryanodine receptor (SINGLE PROTEIN), Hemicentrotus pulcherrimus
UniProt: Q8TA74
Assay: Agonist activity at ryanodine receptor in Hemicentrotus pulcherrimus egg homogenate assessed as increase in intracellular calcium mobilization by Fluo-3 dye based fluorimetric assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 541.3, ALogP -3.83, HBA 16, HBD 6, PSA 265.11, QED 0.14
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: FHHZHGZBHYYWTG-INFSMZHSSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of recombinant flag-tagged DcpS (unknown origin) decapping activity assessed as reduction in hydrolysis of m7GpppG to m7G using unlabeled cap structure as substrate after 30 secs by PEI cellulose thin-layer chromatographic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 802.44, ALogP -4.77, HBA 24, HBD 10, PSA 421.46, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: ZOGKCMJMDRGRLC-HXIQMPFTSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation by luciferase-based luminometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 818.51, ALogP -3.83, HBA 24, HBD 10, PSA 401.23, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: ZOGKCMJMDRGRLC-MDWXPYCMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation by luciferase-based luminometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 818.51, ALogP -3.83, HBA 24, HBD 10, PSA 401.23, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: OTIKKVINVWNBOQ-FGPCVGTKSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated rabbit reticulocyte lysate assessed as inhibition of m7,3'-O-GpppG-capped 5'UTRbetaglob-LUC mRNA translation by luciferase-based luminometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 553.28, ALogP -2.19, HBA 15, HBD 7, PSA 272.95, QED 0.1
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIKey: RAEDHJWFVXNHIC-ZJZGAYNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.64, ALogP 1.77, HBA 5, HBD 5, PSA 130.47, QED 0.32
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: FXGXACULFSOLBO-ANTKQEHZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.61, ALogP 5.13, HBA 3, HBD 3, PSA 83.22, QED 0.43
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: JYZAMOIPPVMSMJ-WUGUVBBFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 588.71, ALogP 4.26, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GXPHFVKKSPIKPR-PBONXBKBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 543.66, ALogP 4.83, HBA 4, HBD 4, PSA 120.52, QED 0.29
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1)C2
InChIKey: NAXBVEBGKWEYFZ-LBSRDDFSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 600.72, ALogP 4.63, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1CC2CCC1(C)C2(C)C)C(=O)NCCc1ccccc1
InChIKey: HOPXIOKSBDTFLV-OEFLSOAVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 501.67, ALogP 5.77, HBA 3, HBD 3, PSA 83.22, QED 0.37
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: NYMRMIFFAHHBIN-YMUGRNCXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 529.68, ALogP 4.88, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: COPHJFYYOYQDKU-AIELPLMGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 576.69, ALogP 4.61, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)N[C@H](CO)Cc1ccccc1)C2
InChIKey: LMGFKFJQKPYJLN-LWYGDSNRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 531.7, ALogP 5.13, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
InChIKey: ILWXHLIUTUDRGP-UVXZJMSTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 602.73, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: DNLNHTHACYWSIA-AZYZEVHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 574.68, ALogP 4.39, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: REMAMJQTIPBFTH-MYJPUEAFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 612.73, ALogP 4.63, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1)C2
InChIKey: ZOBYBPGAJWUXBY-NFSAJQKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 614.74, ALogP 5.02, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: SBBCWLUBBJWDTN-PKIUTDBJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 626.75, ALogP 4.5, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: GSYVDJLSYYQNDQ-MVTZBWMBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 590.72, ALogP 4.48, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIKey: HFXOOUIFEYBRMQ-CXKSGAPPSA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 544.51, ALogP 0.5, HBA 13, HBD 5, PSA 212.14, QED 0.08
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Br-].[Na+].[Na+].[Na+].[Na+]
InChIKey: QXEAXOCWRAESFE-AZGWGOJFSA-J
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 537.21, ALogP -3.54, HBA 14, HBD 7, PSA 292.92, QED 0.13
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccccc4[N+](=O)[O-])cnc32)[C@H](O)[C@@H]1[O-]
InChIKey: QXVSMOKQJWZCHJ-QCUYGVNKSA-O
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 443.42, ALogP -1.62, HBA 10, HBD 3, PSA 185.37, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@H]([O-])[C@@H]1O
InChIKey: VVGNVEMXPYZOKP-QCUYGVNKSA-O
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 443.42, ALogP -1.62, HBA 10, HBD 3, PSA 185.37, QED 0.23
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Br-].[Na+].[Na+]
InChIKey: WNIHLSOUFGPQNG-MSQVLRTGSA-L
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.25, ALogP -3.77, HBA 10, HBD 5, PSA 199.86, QED 0.26
Compound (SMILES): CC[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Br-].[Na+].[Na+]
InChIKey: JMILBKXASFELAY-MTQUBGKESA-L
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.28, ALogP -3.29, HBA 10, HBD 5, PSA 199.86, QED 0.25
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SMKJQIFISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1153.35
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: PGDGNBSJKAXWJD-MCEBTLFFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 683.81, ALogP 3.14, HBA 7, HBD 5, PSA 183.92, QED 0.12
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: PGDGNBSJKAXWJD-BNAYGLTLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 683.81, ALogP 3.14, HBA 7, HBD 5, PSA 183.92, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12
InChIKey: CUHNWXRRMCOEJY-OZFLXDGESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 719.84, ALogP 3.95, HBA 7, HBD 6, PSA 192.71, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: KWOCCDVTVNQPQV-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 713.88, ALogP 4.5, HBA 7, HBD 5, PSA 169.93, QED 0.1
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C1CCCCC1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: ICBSLRBDLBJZIM-OMPCMIHXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 725.89, ALogP 4.63, HBA 7, HBD 5, PSA 183.92, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: AKMAQRSSWLEOTI-BBXFGWPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 699.85, ALogP 4.24, HBA 7, HBD 5, PSA 183.92, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: YZUCLCUYWDVLAW-BBXFGWPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 699.85, ALogP 4.24, HBA 7, HBD 5, PSA 183.92, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)c1ccccc1
InChIKey: PYIPDZOZLYKKNB-GCWKJIDRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 705.81, ALogP 4.08, HBA 7, HBD 6, PSA 192.71, QED 0.09
Compound (SMILES): CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C1CCCCC1
InChIKey: NFRHCOHBCJBNDS-SZHYKVQFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 739.91, ALogP 4.89, HBA 7, HBD 5, PSA 169.93, QED 0.11
Compound (SMILES): CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: HQWFKIKZWCAFFU-SZHYKVQFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 733.87, ALogP 4.68, HBA 7, HBD 5, PSA 169.93, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C1CCCCC1
InChIKey: MKFBVLVDUXJZLK-GCWKJIDRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 711.86, ALogP 4.28, HBA 7, HBD 6, PSA 192.71, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)N(C)C)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: JXEXTQCXQJHWAX-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 727.9, ALogP 4.84, HBA 7, HBD 4, PSA 161.14, QED 0.11
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)c1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: VCCUXXJETKGDOG-OMPCMIHXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 719.84, ALogP 4.42, HBA 7, HBD 5, PSA 183.92, QED 0.1
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: KGDWORXKGDLQGS-ZYXDSXQBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 733.87, ALogP 4.29, HBA 7, HBD 5, PSA 183.92, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: AKMAQRSSWLEOTI-DMBLRCPMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 699.85, ALogP 4.24, HBA 7, HBD 5, PSA 183.92, QED 0.11
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QEFJYMFUMVHTBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.65, ALogP 3.4, HBA 7, HBD 2, PSA 138.05, QED 0.36
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3[nH]o[n+](=O)c23)CC1
InChIKey: FBQUXOFULXCNLB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 280.26, ALogP 0.34, HBA 6, HBD 1, PSA 101.52, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1
InChIKey: BTWMAWYAYFSBNC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 739.96, ALogP 7.31, HBA 7, HBD 1, PSA 121.06, QED 0.11
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1
InChIKey: SYLKGLMBLAAGSC-QLVMHMETSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of phosphatase activity of human SHP1 using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 532.56, ALogP -1.89, HBA 8, HBD 3, PSA 190.88, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: OGXZPPQKOPSYNJ-TZYHBYERSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): O=C(c1[nH]o[n+](=O)c1C(=O)c1csc2ccccc12)c1csc2ccccc12
InChIKey: VGVCAZDGILAXDP-UHFFFAOYSA-O
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 4.41, HBA 6, HBD 1, PSA 86.04, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-FFHMELRBSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-VKYFEGHPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1192.48
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: MRVYFOANPDTYBY-XCMZKKERSA-N
Target: Inositol-trisphosphate 3-kinase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17105
Assay: Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-RIZGBDIVSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Displacement of sialyl Lewis X (sLex) from selectin E
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-KVDXQVJDSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-DAYNMPNUSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Displacement of sialyl Lewis X (sLex) from selectin E
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: ZZHSDDNNVHINCL-MEIFHOCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 821.98, ALogP 2.19, HBA 10, HBD 6, PSA 222.15, QED 0.07
Compound (SMILES): C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: AHYHTSYNOHNUSH-UJCHZGTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZSNFEMNRWFDMNU-JDDHQFAOSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-SKNMHBRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-XHGVETGHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-LWIGBJQBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=C(CCl)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KYUJZNBOUYNSAF-VDUCJHRSSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.65, ALogP -2.86, HBA 6, HBD 5, PSA 119.25, QED 0.35
Compound (SMILES): CCCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XOHMAPSXUCVOKP-HOQQJHGQSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 249.26, ALogP -2.3, HBA 6, HBD 5, PSA 119.25, QED 0.38
Compound (SMILES): O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey: SPYSOSUFGSNSMY-HMUNZLOLSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 283.28, ALogP -1.78, HBA 6, HBD 5, PSA 119.25, QED 0.45
Compound (SMILES): CCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VZKGVACXVPMLDD-GXHGQEQLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 235.24, ALogP -2.69, HBA 6, HBD 5, PSA 119.25, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IBONACLSSOLHFU-CBQIKETKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
InChIKey: QRXBDPYWCAAAAI-AZDHXYLBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibitor constant was measured against Liver phosphorylase b in rat
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): O=C(CBr)N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FBDRYZFAXBPZEB-WEAIKQDOSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 300.11, ALogP -2.7, HBA 6, HBD 5, PSA 119.25, QED 0.36
Compound (SMILES): O=C1N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1O
InChIKey: IHDZZZHACPJCFJ-AZDHXYLBSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.19, ALogP -3.9, HBA 8, HBD 6, PSA 159.79, QED 0.21
Compound (SMILES): O=C1CNC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
InChIKey: BUENWPZCHAHNFK-UGPPFEIVSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 262.22, ALogP -4.6, HBA 7, HBD 6, PSA 148.35, QED 0.28
Compound (SMILES): NN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O
InChIKey: KLJXQBRQPPSXPZ-AZDHXYLBSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.21, ALogP -4.42, HBA 8, HBD 6, PSA 165.58, QED 0.16
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(-c3cn[nH]n3)cc12
InChIKey: GXRDBXAUSNRUHZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus NS2B-NS3 protease
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 289.29, ALogP 3.25, HBA 4, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): CC1(C)CCc2cc(CCC(=O)c3c(O)cc4c(c3O)CCC(C)(C)O4)ccc2O1
InChIKey: ROJMZFPQONDKBB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 410.51, ALogP 5.12, HBA 5, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(CCC(=O)c2c(O)cc3c(c2O)CCC(C)(C)O3)ccc1O
InChIKey: TWJXTJFWKWMZRY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.51, ALogP 5.23, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1(C)CCc2c(cc(O)c(C(=O)CCc3ccc4c(c3)CC3C(C)(C)CCCC3(C)O4)c2O)O1
InChIKey: LXENIAJSEGRGSH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.63, ALogP 6.54, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): N#Cc1ccncn1
InChIKey: ZIEWSZYVEDTXGH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 105.1, ALogP 0.35, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=C(CC(=O)N2CCc4cc(OC)c(OC)cc4C2)CO3)cc1
InChIKey: GQPZYXWVDBTRKO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.55, ALogP 5.13, HBA 5, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)cc1
InChIKey: KXTAZAIAWNTXFO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.44, ALogP 4.17, HBA 5, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(O)cc3)o1)CC2
InChIKey: RVMCLYRTOLRSTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.41, ALogP 3.87, HBA 5, HBD 1, PSA 72.14, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)o2)cc1
InChIKey: XNIABEBXQZEDDQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.46, ALogP 4.53, HBA 5, HBD 0, PSA 44.07, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)o1)CC2
InChIKey: BUOJXZVSZKMNSY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.43, ALogP 4.23, HBA 5, HBD 1, PSA 55.07, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: ODESZRGYPOLTSA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.51, ALogP 4.51, HBA 4, HBD 0, PSA 48, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: RRPYZOFEHMOKES-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.52, ALogP 4.98, HBA 4, HBD 0, PSA 30.93, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3ccc(F)cc3)cc1)CC2
InChIKey: MMDFUOTUTNSXLN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.49, ALogP 5.11, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(F)cc3)cc1)CC2
InChIKey: VHLHFJMCAVKJIW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 377.46, ALogP 5.07, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(OCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: TVEJWPKOIQUYKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.55, ALogP 5.21, HBA 5, HBD 0, PSA 40.16, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(OCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: HARWXJGHRDGQCU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.52, ALogP 4.82, HBA 5, HBD 0, PSA 40.16, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(NCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: UJKJUHUUFKTEDM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.56, ALogP 5.24, HBA 5, HBD 1, PSA 42.96, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(OCCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: XBNULHYELFGYPS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.58, ALogP 5.6, HBA 5, HBD 0, PSA 40.16, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C=C(CCN2CCc4cc(OC)c(OC)cc4C2)CO3)cc1
InChIKey: OEPQYKYEXGZHCE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.57, ALogP 5.6, HBA 5, HBD 0, PSA 40.16, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccccc1-c1cccc(O)c1)CC2
InChIKey: KTXGMPCLOCJNQG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.5, ALogP 4.68, HBA 4, HBD 1, PSA 41.93, QED 0.66
Compound (SMILES): COc1cccc(-c2ccccc2CCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: PTJBFESVNARXKM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as calcein accumulation incubated for 30 mins prior to Calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.52, ALogP 4.98, HBA 4, HBD 0, PSA 30.93, QED 0.56
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: KWLVGJYXNSCHHF-AWCGJXPCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.6, ALogP 1.06, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DRLMPIHCCUWIRH-FFUPDSBSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.6, ALogP 0.76, HBA 6, HBD 6, PSA 173.93, QED 0.22
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](/C=C/CCCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: VFDNTTKLINPKEY-DDUFZYCJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.63, ALogP 1.54, HBA 5, HBD 6, PSA 169.49, QED 0.22
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: FAKSCBRSXMZOTN-ZDXOVATRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.61, ALogP 1.28, HBA 5, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RCRSEKSQGVVJRH-VPTAFFCTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 0.99, HBA 6, HBD 6, PSA 173.93, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](CCCCCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: FGWZXBSDSMPSEI-VNRYTLISSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 541.65, ALogP 1.76, HBA 5, HBD 6, PSA 169.49, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: NKOLMPRQWCRNGF-PFQRDIBQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.6, ALogP 1.06, HBA 5, HBD 5, PSA 153.7, QED 0.34
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: OIEKPNQPBVLMCJ-ICBLRXDCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.6, ALogP 0.76, HBA 6, HBD 6, PSA 173.93, QED 0.28
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O
InChIKey: OCBKGBGVOOMENQ-WBYLZFDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using [Ac-Leu-Gly-Lys(Ac)-AMC substrate incubated for 15 to 30 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.63, ALogP 1.54, HBA 5, HBD 6, PSA 169.49, QED 0.28