lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)O)nc(-c2cscn2)c1OC
InChIKey: OYPZNPDPYZJWFV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 266.28, ALogP 1.92, HBA 6, HBD 1, PSA 81.54, QED 0.91
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C#N)N(C)c1cccc(Cl)c1
InChIKey: CIAHMLLEVKFXHO-HEHNFIMWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.66, HBA 4, HBD 1, PSA 68.49, QED 0.53
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C#N)Nc1cccc(Cl)c1
InChIKey: OZEVTHKIAYUZHH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.76, ALogP 3.64, HBA 4, HBD 2, PSA 77.28, QED 0.51
Compound (SMILES): CCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: HQSRQKBSOOZLHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): COC(=O)CCc1ccc(OCCN(C)c2nc3ccccc3o2)cc1
InChIKey: QLMIUFITFKRIHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.41, ALogP 3.45, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): CC(=O)/C(=N\c1cccc(F)c1)NNc1ccccc1Cl
InChIKey: QUZRFJLENPRXHQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 305.74, ALogP 3.71, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2ccccc12
InChIKey: JUCCMEHWBGPJKS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.51, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: CBLCADUNWWRLLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.29, ALogP 2.93, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1
InChIKey: MODZLDXHIYVFPM-VULFUBBASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.58, ALogP 2.11, HBA 10, HBD 2, PSA 126.63, QED 0.25
Compound (SMILES): CC(C)Cc1ccc(CC(=O)N(C)O)cc1
InChIKey: JGCRJXZVXWNIEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 221.3, ALogP 2.28, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1csc(-c2ccccc2)n1
InChIKey: AAFGYPMKTFWUKQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.35, ALogP 3.58, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nccc(C)n1)C(=O)O
InChIKey: AIHUUIAJRNWVGQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 81.54, QED 0.69
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1Cl)Sc1cccc(Cl)c1
InChIKey: YXXSXUHWXZTHSX-XDJHFCHBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.25, ALogP 5.1, HBA 4, HBD 1, PSA 41.46, QED 0.36
Compound (SMILES): CN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2ccccc21
InChIKey: QJZDCDLDKXELAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki = 7367 nM (pChEMBL 5.130000114440918)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
InChIKey: HYMDGDBTGZXQST-VNDOHOEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 613.87, ALogP 4.41, HBA 7, HBD 5, PSA 146.44, QED 0.16
Compound (SMILES): CCCCCCOc1c(Cl)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: TWIFUHFAXNGELW-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.97, ALogP 4.95, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): CCCCCCOc1ccc(C(=O)OCCCC[N+](C)(C)C)cc1.[I-]
InChIKey: VDXGJXAXRPHHMB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 336.5, ALogP 4.29, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): COc1cc(/C=N/Nc2nc(Cl)nc3c2cnn3-c2ccccc2)ccc1O
InChIKey: NCUHPQGAARUBRR-UFFVCSGVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 3.63, HBA 8, HBD 2, PSA 97.45, QED 0.3
Compound (SMILES): CC(C)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)CC(C)C
InChIKey: ZXCUOCHXNYWBBG-ZQWQDMLBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 706.84, ALogP 7.59, HBA 6, HBD 2, PSA 133.68, QED 0.12
Compound (SMILES): CC(C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C(C)C
InChIKey: QFJFRKABPBFFGA-ZYADHFCISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 678.78, ALogP 7.09, HBA 6, HBD 2, PSA 133.68, QED 0.14
Compound (SMILES): Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: AOSAPZYJOHCROI-SJLPKXTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(I)c21
InChIKey: GAYKVOKJQMEOFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.16, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): COc1cccc(N/C(=N/Nc2ccccc2Cl)C(C)=O)c1
InChIKey: IRHNQPZIYNLJMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 317.78, ALogP 3.78, HBA 4, HBD 2, PSA 62.72, QED 0.5
Compound (SMILES): CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1Cl
InChIKey: GRDLFCOVYHDOEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 301.78, ALogP 3.88, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccccc1Cl
InChIKey: XTHWPILZHVBSNZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 3867 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.2, ALogP 4.23, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: HLSMDYHXAPYMPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.51, ALogP 6.02, HBA 4, HBD 0, PSA 51.96, QED 0.31
Compound (SMILES): CCOc1cccc(N/C(=N/Nc2ccccc2Cl)C(C)=O)c1
InChIKey: DCPMWCYHUDDFMN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.8, ALogP 4.17, HBA 4, HBD 2, PSA 62.72, QED 0.47
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1
InChIKey: WVCZWOQZVBVSKE-UVHMKAGCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.55, ALogP 2.04, HBA 10, HBD 2, PSA 140.46, QED 0.27
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1
InChIKey: FMUADIGMEFLZAN-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 388.39, ALogP 2.97, HBA 8, HBD 2, PSA 114.52, QED 0.39
Compound (SMILES): COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC
InChIKey: RGHLFUKUTGFTCO-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.47, ALogP 3.4, HBA 7, HBD 2, PSA 101.77, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2CCC1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XDOUPAPTLSROOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.9, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1cc2cc(-c3ccc([N+](=O)[O-])cc3)cnc2cc1OC
InChIKey: FLEDIDSHIXDOQR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.07-0.15
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.31, ALogP 3.83, HBA 5, HBD 0, PSA 74.49, QED 0.54
Compound (SMILES): COc1cc2cc(-c3cccs3)cnc2cc1OC
InChIKey: DWCZKFGISHBMCE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.04-0.08
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCCCCCOc1c(C)cc(C(=O)OCCCC[N+](C)(C)C)cc1C.[I-]
InChIKey: QAFFMDWTGAAUSM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.55, ALogP 4.91, HBA 3, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O
InChIKey: HRLCKXAUZJCJAZ-FZSIALSZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 284.28, ALogP 1.51, HBA 7, HBD 3, PSA 108.31, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)nc(-c2ccoc2)c1OC
InChIKey: FKEJXSXRMKQEOG-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.22, ALogP 2.06, HBA 5, HBD 1, PSA 81.79, QED 0.89
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1c[nH]cn1
InChIKey: VPIAMDNGNWSOGO-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.2, ALogP 1.18, HBA 4, HBD 2, PSA 88.1, QED 0.81
Compound (SMILES): CN(C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: RLORJJLBLKRNBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.88, ALogP 3.12, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc21
InChIKey: UFFVYLYYQFBQCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: FTCMAZUICNHSBK-SDHOMARFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 538.69, ALogP 1.02, HBA 5, HBD 6, PSA 171.93, QED 0.11
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: ACMHHODLBDGSDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.44, ALogP 4.34, HBA 6, HBD 0, PSA 78.26, QED 0.4
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: YFKJDWYHRXIZFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 5.01, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C.C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)O)CSSC1(C)C)C(N)=O
InChIKey: OPHKDPVBEXQGKA-LQQLHRSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for agonist activity against delta opioid receptor mouse vas deferens
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1597.97
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1csc(C)n1
InChIKey: XBVSAEKXGQRCLQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.28, ALogP 2.22, HBA 5, HBD 1, PSA 72.31, QED 0.9
Compound (SMILES): Cc1nc(-c2cccc(C(=O)O)n2)cs1
InChIKey: YBVMECPOCDSMMI-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 2.21, HBA 4, HBD 1, PSA 63.08, QED 0.84
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cc(Br)ccc21
InChIKey: ARAMVZVGYFTNIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.16, ALogP 3.39, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: ZDKJCIHFPOHJQH-YCPBAFNGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 399.34, ALogP 3.56, HBA 8, HBD 1, PSA 90.11, QED 0.41
Compound (SMILES): CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: VPNMBISKDWTTGB-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.39, ALogP 3.06, HBA 8, HBD 1, PSA 90.11, QED 0.42
Compound (SMILES): CC(=O)/C(=N\c1ccccc1)NNc1ccccc1
InChIKey: WZOWHQDAPHJDPZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 253.31, ALogP 2.92, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccccc4F)ncnc32)c1
InChIKey: AWCNQNVYWWFUAI-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.37, ALogP 3.41, HBA 7, HBD 1, PSA 77.22, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1
InChIKey: XOQDBUVKLIARCP-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 374.4, ALogP 3.28, HBA 8, HBD 1, PSA 86.45, QED 0.41
Compound (SMILES): CCOC(=O)CCCCCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VOOVEEQJVJJICO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.7, ALogP 5.65, HBA 5, HBD 2, PSA 93.73, QED 0.2
Compound (SMILES): O[C@H](COc1ccc2ccccc2c1)[C@H]1CCCCN1
InChIKey: MJYNIIZCJHUPFT-IAGOWNOFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccccc1
InChIKey: YUTUVWVPLGSIDM-ICDDCOGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1C
InChIKey: LBLDMHBSVIVJPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain membranes
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): COc1cc(/C=N/N(C)c2ncnc3c2cnn3-c2ccccc2)ccc1O
InChIKey: GXCTXNGVNBXPDY-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3, HBA 8, HBD 1, PSA 88.66, QED 0.43
Compound (SMILES): C=CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: OCZIHHJYNVJLQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 3.95, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)SC
InChIKey: UZEDZLOOTHTXNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.5, ALogP 3.79, HBA 7, HBD 0, PSA 64.8, QED 0.51
Compound (SMILES): COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1
InChIKey: XJTYMXROKHFETH-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.37, ALogP 2.67, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: PVIMTNAWPMEBAK-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.37, ALogP 2.67, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): COC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: YQXCPFLBMFHCCM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.41, ALogP 2.99, HBA 6, HBD 1, PSA 85.03, QED 0.62
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1
InChIKey: DKHIHVMIFWYQLD-VTLMDCEISA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]RA to binding Retinoic acid receptor RAR gamma
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.6, ALogP 2.43, HBA 6, HBD 5, PSA 119.25, QED 0.29
Compound (SMILES): Cn1nc(Cc2ccccc2)c2ccccc2c1=O
InChIKey: KUTSOIMAOFABLX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 2.52, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COc1cccc(N/C(=N/Nc2ccccc2)C(C)=O)c1
InChIKey: MSCKPMOZYZUZGV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 3.12, HBA 4, HBD 2, PSA 62.72, QED 0.5
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1
InChIKey: JTLKHMDTJRXFSA-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.47, ALogP 2.67, HBA 9, HBD 1, PSA 111.36, QED 0.38
Compound (SMILES): CCOC(=O)CCCCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ISIWOTOGIQRNLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.67, ALogP 5.26, HBA 5, HBD 2, PSA 93.73, QED 0.23
Compound (SMILES): CCOC(=O)CCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: TXTMGXWASHEWKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.62, ALogP 4.48, HBA 5, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): CCOC(=O)CCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: YLDDNXRTHYOGOI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.54, ALogP 3.31, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): O[C@H](COc1cccc2ccccc12)[C@@H]1CCCCN1
InChIKey: HDRKGMUPXWTLAN-JKSUJKDBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CN1CCCC[C@H]1[C@H](O)COc1ccccc1
InChIKey: QQNBBEGWAYXFQS-UONOGXRCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 235.33, ALogP 1.91, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCC(=O)N1C2CCC1CN(C/C=C/c1ccccc1)C2
InChIKey: RKNSPEOBXHFNTD-RMKNXTFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.4, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCc1cccc2c(=O)c3ccccc3sc12
InChIKey: ZOYQHXXGRVSETB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.33, ALogP 3.98, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccccc3)nc3c2cnn3-c2ccccc2)ccc1O
InChIKey: SMZCCMFPJVMKRJ-CVKSISIWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.48, ALogP 4.64, HBA 8, HBD 2, PSA 97.45, QED 0.3
Compound (SMILES): CCc1cccc2c1S(=O)(=O)c1ccccc1C2=O
InChIKey: KSBFVZFCGZLIHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.32, ALogP 2.63, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): Cc1cccc2c1S(=O)(=O)c1c(C)cccc1O2
InChIKey: NOKCEDABPMZOHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 260.31, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): COCCCNC(=O)NC1CCCCC1
InChIKey: MOONSPLDKBKNNN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 214.31, ALogP 1.65, HBA 2, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC(Cl)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: PYTCEEHBDFGJJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.82, ALogP 3.58, HBA 5, HBD 1, PSA 75.8, QED 0.61
Compound (SMILES): CCCCCCC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: VABLYLQIAMERCO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.85, ALogP 4.78, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCCCCCC(O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: ZDFKGBJPFGFBQJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.87, ALogP 4.57, HBA 2, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): CCCCCNC(=O)NCCNC(=O)Nc1cccc(Cl)c1
InChIKey: XPOGGIRIWMONMZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.83, ALogP 2.95, HBA 2, HBD 4, PSA 82.26, QED 0.55
Compound (SMILES): COc1cc(C(=O)O)nc(-c2csc(C)n2)c1OC
InChIKey: DWFTZQBAKOCVDZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.31, ALogP 2.23, HBA 6, HBD 1, PSA 81.54, QED 0.92
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: NLXGCQIEVZYDRS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C(F)(F)F
InChIKey: UEQNEWNTJOZIHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.3, ALogP 4.96, HBA 3, HBD 2, PSA 53.49, QED 0.34
Compound (SMILES): C#Cc1cccc(/N=C(/NNc2ccccc2C(F)(F)F)C(C)=O)c1
InChIKey: YRQCFKWGYMAPEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 345.32, ALogP 3.92, HBA 3, HBD 2, PSA 53.49, QED 0.38
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(CO)c21
InChIKey: DFJCURDMUJFFHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.29, ALogP 2.12, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1
InChIKey: QGRQUXMUDYJZDP-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.39, ALogP 2.85, HBA 8, HBD 2, PSA 103.24, QED 0.32
Compound (SMILES): O=C(O)CN(C(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: PJLBSTQOBBWHCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.33, ALogP 3.57, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): O[C@H](COc1cccc2ccccc12)[C@H]1CCCCN1
InChIKey: HDRKGMUPXWTLAN-HZPDHXFCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O[C@H](COCc1ccccc1)[C@H]1CCCCN1
InChIKey: DCJOWWMUIMVZHV-ZIAGYGMSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 235.33, ALogP 1.71, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CC(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccccc1C(F)(F)F
InChIKey: CPHVZOKTAZFFQT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.75, ALogP 4.59, HBA 3, HBD 2, PSA 53.49, QED 0.48
Compound (SMILES): CCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12
InChIKey: KGCHJANFUIJJDQ-IPKCRJEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 in rat forebrain membranes.
Measurement: Ki = 542.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.59, ALogP 7.39, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]ncc2-c2ccc(F)cc2)cc1
InChIKey: KHTNQBAMMAFKQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.29, HBA 3, HBD 1, PSA 62.82, QED 0.81
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2ccc(Br)cc21
InChIKey: PIPWXKDJFFRUES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.17, ALogP 2.83, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): COc1ccc(Cc2nnc(O)c3ccccc23)cc1
InChIKey: CUGWYAVRVHQTNG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.93, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1nnc(Cc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: QZKXNYJIDCJSOO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 280.28, ALogP 2.65, HBA 5, HBD 1, PSA 64.47, QED 0.78
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(Cc3ccccc3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: HKYHDYGVHADEEB-KZUJLFFZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 823.91, ALogP 8.39, HBA 9, HBD 3, PSA 152.73, QED 0.09
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(C(C(=O)Nc3cccc4ccccc34)c3ccccc3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: NXHCRXGILVKLSS-FQTJBMJVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 993.09, ALogP 10.73, HBA 10, HBD 4, PSA 181.83, QED 0.07
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
InChIKey: ITEKLFIKJBIAEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) in rat forebrain tissue
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): CSc1cccc(N/C(=N/Nc2ccccc2C(F)(F)F)C(C)=O)c1
InChIKey: BTDISKDIVMCVRJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 4.85, HBA 4, HBD 2, PSA 53.49, QED 0.34
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
InChIKey: DCEZOJIOLWHWEV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.22, ALogP 4.87, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc2ccccc2c1
InChIKey: FZXHUEVCBVDVGG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 243.26, ALogP 2, HBA 2, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCOc1cccc(N/C(=N/Nc2ccccc2C(F)(F)F)C(C)=O)c1
InChIKey: ULOCGHCAFLBJDJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 4.53, HBA 4, HBD 2, PSA 62.72, QED 0.45
Compound (SMILES): COc1cccc(N/C(=N/Nc2ccccc2C(F)(F)F)C(C)=O)c1
InChIKey: DGUDTTIVWZHWMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 6953 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.33, ALogP 4.14, HBA 4, HBD 2, PSA 62.72, QED 0.48
Compound (SMILES): CC(=O)/C(=N\c1cccc(F)c1)NNc1ccccc1C(F)(F)F
InChIKey: NLOONPRHCXBFPE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 339.29, ALogP 4.08, HBA 3, HBD 2, PSA 53.49, QED 0.38
Compound (SMILES): COc1ccc(Cc2nn(C)c(=O)c3ccccc23)cc1OC
InChIKey: RSPZLWYKEZUQEF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.35, ALogP 2.54, HBA 5, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1
InChIKey: FYLWAIJQFCKHDH-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.37, ALogP 3.41, HBA 7, HBD 1, PSA 77.22, QED 0.43
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: SFBGMMQOTOMLPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.49, ALogP 4.1, HBA 4, HBD 2, PSA 80.39, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: AOEIFUDFHFOFOP-ZVBGSRNCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 360.34, ALogP 2.56, HBA 9, HBD 1, PSA 124.02, QED 0.33
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1
InChIKey: RSXBKJDITYMAPQ-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.39, ALogP 2.85, HBA 8, HBD 2, PSA 103.24, QED 0.32
Compound (SMILES): O=C(O)CN(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: SIPFLYGHXRMYGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 374.4, ALogP 3.67, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: SPBKFXWCKGQLGM-JXMROGBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.57, ALogP 4.22, HBA 5, HBD 2, PSA 93.73, QED 0.25
Compound (SMILES): CCOC(=O)CCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RILULYVJZUCETM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.59, ALogP 4.09, HBA 5, HBD 2, PSA 93.73, QED 0.33
Compound (SMILES): CCC(=O)N1CC2CCC(C1)N2C/C=C/c1ccccc1
InChIKey: PBAOPWLRQKRVIH-RMKNXTFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.4, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): C[C@H](CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21
InChIKey: AFFACDSDWPAZOM-KVPKETBZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Compound was tested for its inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 229.3, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: XKSNSSNGFIQSFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.41, ALogP 4.8, HBA 4, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23
InChIKey: SPKXRRWGTBJOFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): COc1ccc(Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: CRKLFUQLHGESPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.53, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: PEKSSDPOFXGIFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.3, ALogP 2.55, HBA 5, HBD 0, PSA 69.67, QED 0.51
Compound (SMILES): CC(=O)/C(=N\c1ccccc1Cl)NNc1ccccc1C#N
InChIKey: JNAQXZWJWKQGGP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.45, HBA 4, HBD 2, PSA 77.28, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HMIGSKBWYCYZBV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.56, ALogP 3.95, HBA 5, HBD 2, PSA 93.73, QED 0.45