lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccccn3)nn2)c1
InChIKey: BEUPCECJIAKRRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)Oc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: UWCYSNQQPDDOGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.39, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: QVDYKPQMBANABV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: BFWAKWKCDITIEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: PCKSKDMMARZABC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.39, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PEOSULIFVYUPML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cells assessed as inhibition of DHT-induced response
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 277.24, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: YAIYSBKFCCWZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human sst1 receptor
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 497.6, ALogP 4.52, HBA 7, HBD 0, PSA 74.94, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: QVLIPUSWOSVZPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.54, ALogP 5.6, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)c1ccccc1
InChIKey: MMRWFYJZBLPXLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.57, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1
InChIKey: IVVJTHXSXYVDOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 527.58, ALogP 5.99, HBA 7, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-FWJOYPJLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: HLKTZTOQJFCERL-IKJXHCRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 463.52, ALogP 1.81, HBA 5, HBD 2, PSA 103.94, QED 0.67
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Competitive inhibition of HDAC3 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CC(C)Cc1nc2cc(CCC(=O)NO)ccc2n1CCCO
InChIKey: SGAZDZWXGBEXMI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 33960 nM (pChEMBL 4.46999979019165)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 3, PSA 87.38, QED 0.51
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: OXHRJHPEGGXCMA-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: WQAXFHPJVWAUCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.47, ALogP 5.06, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CC(C)(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: ZGKBRJUJTFHOCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.5, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: AJEMKTGHPQLPSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 383.5, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): c1ccc(-c2cn(-c3ccc4ccccc4n3)nn2)c(NCc2ccncc2)c1
InChIKey: HOSSHWBHVBXAGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.44, ALogP 4.49, HBA 6, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): c1ccc(-c2cn(-c3ccc4[nH]ncc4c3)nn2)c(NCc2ccncc2)c1
InChIKey: GREWWCXABQVHPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 367.42, ALogP 3.82, HBA 6, HBD 2, PSA 84.31, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
InChIKey: XTRMRNMVFXWTCC-MLNNCEHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.75, ALogP 3.49, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N#Cc1ccc(Sc2ccccc2F)cc1C(F)(F)F
InChIKey: OZEYWYWKQCOUOK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by PRB assay
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.28, ALogP 4.87, HBA 2, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): CN(C(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)CC1)c1ccccc1
InChIKey: CDNLCCFEKDHCTK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.61, ALogP 6.01, HBA 7, HBD 1, PSA 89.35, QED 0.26
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: MTBUICNMPXYSAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.58, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.29
Compound (SMILES): CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: CVGZRGTXRASJJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 555.64, ALogP 6.66, HBA 7, HBD 1, PSA 89.35, QED 0.23
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: CRNLOOZHRPDURJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at CB2 receptor (unknown origin) expressed in HEK cells assessed as increase in cAMP production measured at 50 mins by ACTOne dye-based fluorescence assay in presence of forskolin and Ro 20-1724
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LRVZOSYMNMNQFR-SHUUEZRQSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by competitive binding assay
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 325.17, ALogP -3.34, HBA 9, HBD 5, PSA 184.2, QED 0.35
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-KSZLIROESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-XLAORIBOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PHBKFIYPYAZJNF-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 1.88, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SEPBOJPWTLVINE-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.02, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: JMODIHVGSKZBOC-QNBGGDODSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 324.78, ALogP 3.25, HBA 4, HBD 0, PSA 36.28, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN(C)C)c1)C2
InChIKey: FKUUWLGWRLHFED-RQZCQDPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 62.25 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2ccccn2)CC1
InChIKey: UREXWGJJSIIBBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.53, ALogP 2.58, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2F)(c2ccccn2)CC1
InChIKey: UVKITVFXBMNYIK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.52, ALogP 2.72, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C)(c2ccccn2)CC1
InChIKey: OYKIGFJPIHBDQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(Cl)cccc2Cl)(c2ccccn2)CC1
InChIKey: ZVCDXGSTNXMBJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(N)cccc2Cl)(c2ccccn2)CC1
InChIKey: RYAXZHMBRGIHQG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.99, ALogP 2.82, HBA 5, HBD 2, PSA 105.39, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1
InChIKey: BSPZHFDHGKCMQE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.96, ALogP 3.52, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cc(C)ccn2)CC1
InChIKey: BMVNEMJFIMZYNW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(C)n2)CC1
InChIKey: VQUCNBYMIUBVIM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.45, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(OC)n2)CC1
InChIKey: QDRUIKHXUKSSIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 2.59, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(OC)n2)CC1
InChIKey: LESRZNLKBDVRQI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466, ALogP 3.25, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KLUHQYUTDOJTMN-DKKFBQAASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CCN(C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GJSOIUMBSCXVRP-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIKey: INYJNSBDHOVLAH-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Displacement of free fluorescent probe from inter domain cleft of stabilized Bacillus subtilis FtsZ assessed as dissociation constant in presence of GMPCPP by fluorescence anisotropy analysis
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 355.75, ALogP 3.3, HBA 5, HBD 1, PSA 78.1, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(C)c2)(c2ccccn2)CC1
InChIKey: DPLOIAARNGYLMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1
InChIKey: SHXVZIVFHIHLAA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.53, ALogP 3.6, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(c2ccccn2)CC1
InChIKey: SGUCGVARECBSMD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.53, ALogP 3.48, HBA 5, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cc(C)ccn2)CC1
InChIKey: KVHCYTMDOIWHGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1
InChIKey: JQKOIGQQJGOHSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.45, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(C)n2)CC1
InChIKey: LFIJMLWPBMBHJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(C)n2)CC1
InChIKey: ZQZFNXIRAOQXHI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(OC)n2)CC1
InChIKey: XLWAVIJPPDKSOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.45, ALogP 3.9, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2ccccn2)CC1
InChIKey: YZQFLTPOQHMMFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2)(c2ccccn2)CC1
InChIKey: QFCKQRBEJXCAIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(Cl)c2)(c2ccccn2)CC1
InChIKey: SBRZAQYMJLCFIR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccn2)CC1
InChIKey: FCUHKQQJDCPUSO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: AEDDIBAIWPIIBD-ZJKJAXBQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 in human U2OS cells by peptide microarray-based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.34, ALogP -0.72, HBA 11, HBD 8, PSA 201.28, QED 0.19
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: BEVVLZVLGYHKBQ-DKKFBQAASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: FPUNCSJOQHIHHN-XEYPJELSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.52, ALogP 2.28, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DBYNWOSOVYVBOA-ONIAQPFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.47, ALogP 2.78, HBA 5, HBD 2, PSA 94.46, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIKey: BTGXNIALOLYGDP-BBWFWOEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.91, ALogP 2.83, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): CCN(C)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MSSPORQJPKFFRA-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 919.62 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCN(CC)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: LIGFNIKQVUXBFX-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BINZQDMZAMRQON-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline level using kynuramine as a substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ZTZMPGXGBYJJJZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)C2
InChIKey: PQPVKXRLPIVPOL-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 126.75 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)C2
InChIKey: AWHGPQJIJPFEKM-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCN)O1
InChIKey: FOEJRTWJHDIANT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki = 39119 nM (pChEMBL 4.409999847412109)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A1 assessed as inhibition of cAMP hydrolysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A1 assessed as inhibition of cAMP hydrolysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
InChIKey: CBIAKDAYHRWZCU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as potentiation of daunorubicin-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1 in the presence of 20uM ATP
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: PELFTNQHGSITLB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.83, ALogP 2.79, HBA 6, HBD 2, PSA 94.03, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)C2
InChIKey: YUVGMQGHHQRBBC-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.48, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)cc1)C2
InChIKey: IIVMDNBMVDWDCL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 95.21 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.48, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN(C)C)c1)C2
InChIKey: SJOVKGALRUSVEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 524.99 nM (pChEMBL 6.28000020980835)
Descriptors: MW 339.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN(C)C)cc1)C2
InChIKey: RMGYGPYRGJIRPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 161.03 nM (pChEMBL 6.789999961853027)
Descriptors: MW 339.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Br
InChIKey: LCOWZPIPSUYVOG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIKey: RRTMMOJLZVSKHN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 287.28, ALogP 3.25, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YFRQNHKADBUSLI-YEEFEOCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JVTNCAMTSNWREU-OKDLIUTPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): CNCCC1CCC(CCc2cc(F)ccc2OC)O1
InChIKey: NTTIJAHCUAQKMW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: Ki = 19332 nM (pChEMBL 4.710000038146973)
Descriptors: MW 281.37, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: SCTJKHUUZLXJIP-RUZDIDTESA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): CCN(C)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CQZPKEFEHXEQPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 506.78 nM (pChEMBL 6.289999961853027)
Descriptors: MW 353.46, ALogP 3.75, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN(C)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: LQLHQUVZQVHQBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 918.25 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.46, ALogP 3.75, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN(CC)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: MDZMZBMFJIRMKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 21.66 nM (pChEMBL 7.659999847412109)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN(CC)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: PZRWNXAFVGCYDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: NKEKMFGQCZYHDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.6, ALogP 1.9, HBA 8, HBD 0, PSA 95.94, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: IDQWWSHQGMFFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.61, ALogP 2.5, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: RAMUXFACRQWRIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.62, ALogP 3.11, HBA 6, HBD 0, PSA 70.16, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: DWFZNIQAXOOQFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.61, ALogP 3.25, HBA 6, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NAALUTWMVSSPHM-ODWVLBEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FNPUPASPXRTPGG-PILMVFDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 502.61, ALogP 3.16, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NBNXLAMYDYEUPQ-ZUXJCJRPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 562.71, ALogP 5.38, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): C=CCO[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GICDOVUDOFRTQS-PGVSONQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 512.65, ALogP 4.36, HBA 5, HBD 2, PSA 71.03, QED 0.41
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1
InChIKey: VGPKUACRBMPJLF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of rat microsomal DGAT1 by liquid scintillography
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.51, ALogP 4.42, HBA 6, HBD 2, PSA 110.69, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCC3)c1)C2
InChIKey: YCLJOKFUFRTIMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 22.28 nM (pChEMBL 7.650000095367432)
Descriptors: MW 365.47, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCC3)cc1)C2
InChIKey: XMCHSNBMJUOVNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 772.65 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.47, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: XBSXKHOEIJSSGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.65, ALogP 3.1, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: HXUOJJQVISPVAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.61, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: CASMCXIOOWFXPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.56, ALogP 1.62, HBA 7, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: HPMLNBIUWWBSTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.57, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.5
Compound (SMILES): CC(=O)O[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: OSVAKAHPJDCGIG-KAPPCOJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 514.62, ALogP 3.73, HBA 6, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)c3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QILFFGRYZJLTKE-WVHDXOAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 576.69, ALogP 5.02, HBA 6, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEMSCYQOJWLPOF-HZLVXORQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 590.72, ALogP 4.95, HBA 6, HBD 2, PSA 88.1, QED 0.29