lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: NRPQELCNMADTOZ-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.57, ALogP 3.58, HBA 7, HBD 0, PSA 81.93, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: WYCFFUNCVUEJEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 397.5, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.59
Compound (SMILES): Cc1ccc2c(OCCN3CCN(CN4C=CC5=CC(=O)CC=C5O4)CC3)cccc2n1
InChIKey: QEBCPSVFPDGMJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 3.04, HBA 7, HBD 0, PSA 58.14, QED 0.7
Compound (SMILES): Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: DGRBMHGUUDFNKL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.66, ALogP 5.61, HBA 2, HBD 2, PSA 59.8, QED 0.28
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(C)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: STHBOQUYXBHUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.51, ALogP 3.96, HBA 6, HBD 0, PSA 71.74, QED 0.43
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WJRHOGLBMOCHHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 3.48, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XDLJELQQEILLFZ-URRWLXDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1847.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1338.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-JUYCQENKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 30.51 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1338.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZSONGANRJTVTCP-FHYJZJLOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1322.52
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: PWVUYOZSIWYFJW-MYBKRMQRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 13.25 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1368.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: LZYYGZAXFMYSBE-UHFDWKIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1388.61
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: GCIDJPAHOAQOPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 3.35, HBA 7, HBD 1, PSA 91.97, QED 0.46
Compound (SMILES): O=C1C(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: OQFFEHHVKRCXNU-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.42, ALogP 7.1, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity for human 5-hydroxytryptamine 4 receptor 
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](N)C(=O)N1CCSC1
InChIKey: IOMWABXHKNNTNU-JQWIXIFHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.37, ALogP 1.65, HBA 3, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CCOC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: ODFNNOPFLUGCJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.47, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCC1
InChIKey: PRTRYQFFLDMTMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Ki value for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for kainate Glutamate receptor GluR6 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: DNLRVCHWGNMSCA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.81, ALogP 5.41, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
InChIKey: BHJQEHIYNQGURO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): O=C1C(CCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: QBZJPHFDLWJYLM-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 467.4, ALogP 6.71, HBA 2, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DCRRHKOGXQUJTJ-VCFUPWAGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1019.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: OODHJMPCOPKKSM-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1339.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ASUAOIWGQADQOH-PYPSSTHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1310.53
Compound (SMILES): CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-VYZFECEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1175.37
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNXFCHHFXJFRRB-ABRXVHCYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1175.37
Compound (SMILES): O=C(NOCc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: ZCWNNMZVVGSKSY-PMERELPUSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of [3H]PGF-2 binding to human prostanoid FP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.66, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HEAWAGYKTOLXON-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 769.95, ALogP 1.76, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UHJKAYUBNMRGHO-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 783.98, ALogP 2.15, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WYJVKNNXBOJBLQ-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 798.01, ALogP 2.54, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KKCJAOUVBPLGAL-FBBJYXRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 812.03, ALogP 2.93, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FLNONEPLTTUUMZ-BTSKBWHGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 812.08, ALogP 3.79, HBA 7, HBD 9, PSA 251.29, QED 0.02
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(Cl)ccc4Cl)CC3)cccc2n1
InChIKey: NEKNPPRWLZIEGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta (PKCdelta)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.8, ALogP 3.06, HBA 6, HBD 2, PSA 109.16, QED 0.83
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2ccc(-c3ccncc3)c3ccccc23)CC1
InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.03, ALogP 5.9, HBA 4, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: BQSSMLBFNCTWMP-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 526.56, ALogP 4.73, HBA 6, HBD 0, PSA 58.14, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5ncncc45)CC3)cccc2n1
InChIKey: IOBUHJRBMMLWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.53, ALogP 3.68, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: KZOFCHITIRGEGY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 248.33, ALogP 3.15, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CCCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: SFPCQXPSZCJTFF-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 282.26, ALogP -0.6, HBA 9, HBD 3, PSA 153.18, QED 0.63
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(F)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: MQYAWJIUZAPHBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.48, ALogP 3.79, HBA 6, HBD 0, PSA 71.74, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FTHMBGYIBAGPMD-GFUJKPJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 882.17, ALogP 4.88, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CYIRWWLUWGUZJP-HPYHLGIWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 896.19, ALogP 5.27, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KLMXUFZOBSDDIW-RCFLWTTFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 896.24, ALogP 6.13, HBA 7, HBD 9, PSA 251.29, QED 0.01
Compound (SMILES): O=C1C(CCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: HDPPBOUCXWPAML-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.37, ALogP 6.32, HBA 2, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): Cc1ccc2ccccc2c1C
InChIKey: QNLZIZAQLLYXTC-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XGLZFMQUWIVTMQ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCOCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UCGGVDAPMCFWNI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIKey: SBKBWYVWRSDAJC-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 193.25, ALogP 0.25, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): Cc1ccc2cccc(C)c2c1
InChIKey: SPUWFVKLHHEKGV-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1cc(C)c2ccccc2c1
InChIKey: QHJMFSMPSZREIF-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(O)cc1
InChIKey: HQPJIWFXJJJLTM-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QRDWXFVFNMPNCT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.31, ALogP 2.71, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: KZYHORAOHSXDGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CQFGUYZLDREDCM-WAMOPIEASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1cc(F)cc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MXCOKTIVFYVYAG-BTBCQHECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCc1ccccc1
InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 106.17, ALogP 2.25, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Clc1ccc(Cl)c2ccccc12
InChIKey: JDPKCYMVSKDOGS-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(C)c(F)c2)CC2CCC1N2C
InChIKey: ZIXPADCAHDMWPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C(c2ccc(F)c(C)c2)CC2CCC1N2C
InChIKey: JWQGRCSMNJKNOQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JDOPFEZNSVTHSH-USHQGOFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.21, ALogP 2.45, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1cccc2ccccc12
InChIKey: QPUYECUOLPXSFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 142.2, ALogP 3.15, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): Cc1ccc2ccccc2c1
InChIKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 142.2, ALogP 3.15, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.6, ALogP 2.9, HBA 8, HBD 0, PSA 108.01, QED 0.38
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: YRWKEEDITQJPCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.78, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXWSRQAMUHIDLU-BTBCQHECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 2.85, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cc(F)cc(F)c1)N2
InChIKey: BTXOQFKISOWLCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta5 after 30 mins by fluorogenic assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 313.78, ALogP 1.13, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)C1(CCOCc1ccccc1)CCOCc1ccccc1
InChIKey: OKBSEDNINJGMAP-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 589.52, ALogP 7.49, HBA 4, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): O=C(CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: GMTWYXIIAOLTTJ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.34, ALogP 6.1, HBA 3, HBD 0, PSA 57.69, QED 0.3
Compound (SMILES): Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: LNNRPGCPPFJQSP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.64, ALogP 3.16, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): O=C1C(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: NADXXHROOJFSDL-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 480.18, ALogP 6.45, HBA 2, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): C[C@@H](c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQEBCNUHAMCZRZ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1cccc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILNHOFMSGDSVRC-USHQGOFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): N#CC1(c2ccc(CC3C(=O)N(c4ccc(Cl)cc4)N(c4ccc(Cl)cc4)C3=O)cc2)C=CC=CC1
InChIKey: JTXHNRAPIGDNQA-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.41, ALogP 6.42, HBA 3, HBD 0, PSA 64.41, QED 0.37
Compound (SMILES): CC1CCC(=O)O1
InChIKey: GAEKPEKOJKCEMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 100.12, ALogP 0.71, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COC1=CC(=O)OC1
InChIKey: VOYDEHILKLSVNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 114.1, ALogP 0.07, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(F)c(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FQCCXJSZQKYTIO-BTBCQHECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu2 receptor
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UBHBVXJIIKXFGI-PHMSSXDFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 326.42, ALogP 3.35, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CS(=O)(=O)O.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1
InChIKey: YUJUELSXHGAEBS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against human Plasmin
Measurement: Ki = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 410.48, ALogP 1.48, HBA 6, HBD 3, PSA 128.66, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FRFKXRWIBACCCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.56, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=C1C(Cc2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: UNCWMEQDNIFBEQ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.73, ALogP 5.8, HBA 2, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: UQPBEYBGEYZEHF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.12, ALogP 4.17, HBA 10, HBD 0, PSA 120.9, QED 0.28
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1
InChIKey: LVMRYUZGVABDST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): COc1ccc2ccccc2c1
InChIKey: LUZDYPLAQQGJEA-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 158.2, ALogP 2.85, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): Cc1cnc2ccccc2c1
InChIKey: DTBDAFLSBDGPEA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Clc1cccc2c(Cl)cccc12
InChIKey: ZBQZXTBAGBTUAD-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): C[C@@H]1C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(N)C(=O)O
InChIKey: XMDHIHAVEVYYTH-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu2 receptor
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LYKJRGXYNJFYHT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RLPQEDLXFSQTGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.57, ALogP 4.76, HBA 8, HBD 0, PSA 100.05, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCCCC1
InChIKey: WPLYTRWMCWBZEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 218.3, ALogP 3.14, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(F)cc1Cl)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGKWSRRJDUOTKJ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1OCC(=O)c1ccc(F)cc1F
InChIKey: YQSUTKKEIQYKQE-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.32, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCO/C(S)=N\c1ccc(I)cc1
InChIKey: WFKJIKUXIOTYAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.29, ALogP 3.35, HBA 4, HBD 3, PSA 87.99, QED 0.2
Compound (SMILES): C[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-DJBRRKJBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu2 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: VGNXKLSJMRNWSC-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.31, ALogP 5.85, HBA 3, HBD 0, PSA 57.69, QED 0.33
Compound (SMILES): O=C1C(CCSCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: YMTWBADQTPTCKF-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.41, ALogP 6.23, HBA 3, HBD 0, PSA 40.62, QED 0.3
Compound (SMILES): Cc1cc(C)oc(=O)c1
InChIKey: IXYLIUKQQQXXON-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 124.14, ALogP 1.26, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): CN1C(=O)CC[C@@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-SECBINFHSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LTMVOUKRDKXQBS-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP 1.09, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BFHSSSJPOOPPJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 627.57, ALogP 5.42, HBA 7, HBD 0, PSA 95.12, QED 0.24
Compound (SMILES): O=C(O)CCSc1nc2ccccc2s1
InChIKey: DXSBAOMLHPFLMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.32, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KQBYIQCEQDXZFW-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CSc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DCFFFJMUDLIOMX-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 296.41, ALogP 2.41, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): COc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SGORFKSXPNWXOK-NPLJWMOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.34, ALogP 1.7, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ACKJXXOVSOCBPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.81, ALogP 6.51, HBA 6, HBD 2, PSA 73.39, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-SFYZADRCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CMMZKVKOFJCEBC-VHJJOGJUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.32, ALogP 1.69, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C[C@@H](c1ccccc1F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YIKBAOPIPKKWNF-JMHMRROLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91