lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNWMZYMQBGCTKT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 284.76, ALogP 2.34, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCCCCCCCCC(=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: JRCLQINIPLXOIZ-RUPCYPOASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 840.09, ALogP 3.71, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCC(=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: DPZNJGKLXUVILJ-YOEXWAKESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 854.11, ALogP 4.1, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCC(=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: ZCYDDEYLARALIR-SHOCBOQASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 868.14, ALogP 4.49, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(Br)c2)cc1/C=C/C(=O)NO
InChIKey: SJJGSZWKXVOSHP-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.22, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): COc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: CZACKYMYCASXIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 3.3, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-RPLLCQBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]-deltorphin I binding to rat Opioid receptor delta
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 binding to human prostanoid DP receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): O=C(NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: XELMXWWFZOQXPP-BDYUSTAISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 binding to human prostanoid DP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.16
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 antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 3.04, HBA 7, HBD 0, PSA 58.14, QED 0.7
Compound (SMILES): O=C(O)CCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: VQFRAJKJRLAZOI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 531.36, ALogP 1.9, HBA 7, HBD 3, PSA 128.28, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1cc(/C=C/C(=O)NO)n(C)c1
InChIKey: GMDLUFKQPDBUPT-FIFLTTCUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.35, ALogP 2.45, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: DGBVSSXGHKAASQ-UHFFFAOYSA-L
Target: Choline kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IM71
Assay: Inhibition of Plasmodium falciparum 3D7 choline kinase expressed in Escherichia coli BL21(DE3) assessed as reduction in phosphocholine formation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 717.74, ALogP 11.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: DGRBMHGUUDFNKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.51, ALogP 3.96, HBA 6, HBD 0, PSA 71.74, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1/C=C/C(=O)NO
InChIKey: WJTNMQHQFPWOHR-BBYAVRKXSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.39, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.32
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: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.44, ALogP 3.48, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1
InChIKey: QMIDPCJVTGIENJ-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 329.36, ALogP 1.25, HBA 6, HBD 2, PSA 111.3, QED 0.64
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
InChIKey: IHOFNNLGWKRZBL-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 334.38, ALogP 1.09, HBA 6, HBD 2, PSA 115.74, QED 0.85
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 55.02 nM (pChEMBL 7.260000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 166.41 nM (pChEMBL 6.78000020980835)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.42, ALogP 7.1, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO
InChIKey: QRDAPCMJAOQZSU-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CC/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1
InChIKey: JCXXCZVTLZJOMA-LVICEBGESA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor 
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human acetylcholinesterase
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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.46, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCCC1
InChIKey: WXHKWSPEZNYNRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.49, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1C
InChIKey: UWMRSZNHERCUJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.51, ALogP 3.91, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): O=C1C(CCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: LPWWRCVFAFGKLI-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.34, ALogP 5.93, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1
InChIKey: BHJQEHIYNQGURO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B 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): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C
InChIKey: ZKJFNNNFBXEDAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.49, ALogP 4.98, HBA 5, HBD 0, PSA 65.37, QED 0.48
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2Br)cc1/C=C/C(=O)NO
InChIKey: AZCILMCBDBUPFM-CDJQDVQCSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.22, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.36
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), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.4, ALogP 6.71, HBA 2, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): O=C(CC1CCCCC1)NCCc1ccccc1
InChIKey: BDWDBZQULOREPW-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.37, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(CCCc1ccccc1)NC1CCCCC1
InChIKey: NWKPABISVRIQLP-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.37, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 399.7 nM (pChEMBL 6.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 313.48 nM (pChEMBL 6.5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 97.97 nM (pChEMBL 7.010000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 33.76 nM (pChEMBL 7.46999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 56.79 nM (pChEMBL 7.25)
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 D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 binding to human prostanoid DP 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): NCCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: IUOUVCOHELGZDO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.37, ALogP 1.38, HBA 7, HBD 3, PSA 117, QED 0.51
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 9.29 nM (pChEMBL 8.029999732971191)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 812.08, ALogP 3.79, HBA 7, HBD 9, PSA 251.29, QED 0.02
Compound (SMILES): O=C1C(Cc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: PGQYWMPHMHEZQS-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.29, ALogP 5.15, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(Cl)ccc4Cl)CC3)cccc2n1
InChIKey: NEKNPPRWLZIEGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2F)cc1/C=C/C(=O)NO
InChIKey: JGQDWDDTPAAXBN-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): C/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1
InChIKey: CVNIVAPQMRHBJV-PEGOPYGQSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 310.35, ALogP 2.83, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1
InChIKey: PCXWBHWJIHAPAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of Serum/glucocorticoid regulated kinase (SGK)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1A 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): Cc1cc(O)cc(C)c1C[C@@H](N)CN1Cc2ccccc2C[C@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-SQHAQQRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]-deltorphin I binding to rat Opioid receptor delta
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DGRPFFUHKKJWKX-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
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), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards non-selective opiate receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: ORFJJWLYLGOOLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.48, ALogP 3.6, HBA 6, HBD 0, PSA 82.44, QED 0.35
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 antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 526.56, ALogP 4.73, HBA 6, HBD 0, PSA 58.14, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOC2)cn1
InChIKey: YPNTXIYIFCQOMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 359.77, ALogP 2.81, HBA 6, HBD 2, PSA 109.16, QED 0.87
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5ncncc45)CC3)cccc2n1
InChIKey: IOBUHJRBMMLWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.53, ALogP 3.68, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIKey: ZCWAZNWWNGEPCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.44, ALogP 4.5, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc(Cl)c1
InChIKey: POFHQQJQPBOESX-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 251.76, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NC1CCCCC1
InChIKey: XFTBLPDJYOAEFP-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 251.76, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: KZOFCHITIRGEGY-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 = 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 ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: In vitro activity at Ionotropic glutamate receptor using cortical wedge assays in rat brain synaptosoma
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.48, ALogP 3.79, HBA 6, HBD 0, PSA 71.74, QED 0.42
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: SNRAGZMOGPMKEP-WGDLNXRISA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.39, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.32
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
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), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 453.37, ALogP 6.32, HBA 2, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO
InChIKey: ONSKSKMJNHEONW-XHCCPWGMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of baculovirus expressed human VEGFR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.51, ALogP 4.09, HBA 5, HBD 4, PSA 99.51, QED 0.32
Compound (SMILES): Cc1ccc2ccccc2c1C
InChIKey: QNLZIZAQLLYXTC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)nc1
InChIKey: DNRULGSPUYABLM-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 310.36, ALogP 0.61, HBA 6, HBD 2, PSA 104.84, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIKey: SBKBWYVWRSDAJC-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
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 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIKey: MELTZFMVXJTYAK-DZKIICNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 314.39, ALogP 1.35, HBA 5, HBD 2, PSA 77.39, QED 0.88
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-SHQCIBLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]-deltorphin I binding to rat Opioid receptor delta
Measurement: Ki = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(O)cc1
InChIKey: HQPJIWFXJJJLTM-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human acetylcholinesterase
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: SPEKKKWCEBGMGP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.45, ALogP 2.56, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): CCc1ccccc1
InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 106.17, ALogP 2.25, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): N#Cc1ccc(N[C@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)nc1
InChIKey: DNRULGSPUYABLM-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 310.36, ALogP 0.61, HBA 6, HBD 2, PSA 104.84, QED 0.85
Compound (SMILES): Clc1ccc(Cl)c2ccccc12
InChIKey: JDPKCYMVSKDOGS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.21, ALogP 2.45, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCOC(=O)CCCOC(=O)Oc1cccc(Cl)c1
InChIKey: NAGKHCMQFIFFKE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.79, ALogP 4.37, HBA 5, HBD 0, PSA 61.83, QED 0.38
Compound (SMILES): Cc1cccc2ccccc12
InChIKey: QPUYECUOLPXSFR-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 142.2, ALogP 3.15, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): Cc1ccc2ccccc2c1
InChIKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 142.2, ALogP 3.15, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2ccccc2)CN1
InChIKey: HXXGZMZPSFVWAF-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 327.39, ALogP 1.05, HBA 4, HBD 3, PSA 97.26, QED 0.77
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BRCRPMJRHQPZEZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): COc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1
InChIKey: YGNJTTKYTUKVJB-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibitory concentration against MurB enzyme in Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.31, ALogP 5.16, HBA 3, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)Nc1ccccc1
InChIKey: WIFWWZGKYZCASF-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.31, ALogP 3.6, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1)NC1CCCCC1
InChIKey: ZFEBPJQSSNUJGT-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.31, ALogP 2.68, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCl
InChIKey: OJZFVOGTYOBPKD-GVARAGBVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 315.8, ALogP 1.36, HBA 4, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1OC
InChIKey: FETBAUCQXCPADP-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 344.42, ALogP 1.36, HBA 6, HBD 2, PSA 86.62, QED 0.84
Compound (SMILES): Clc1ccccc1-c1ccccc1
InChIKey: LAXBNTIAOJWAOP-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 188.66, ALogP 4.01, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.78, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1CO)NC1CCCCC1
InChIKey: UJCKPTOSANOBLN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 2.63, HBA 2, HBD 3, PSA 61.36, QED 0.77