lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: GOTAYZIIAVDUMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGGPPFGBNNDCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.69, ALogP 6.89, HBA 6, HBD 3, PSA 104.46, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: UOCBCXHWOMTSDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 576.14, ALogP 7.54, HBA 6, HBD 3, PSA 104.46, QED 0.14
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: BEEAUEOMGZISAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.72, ALogP 6.9, HBA 7, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: WJPKAENXGBJQNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.14
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: SXNGEMPCLBTIRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 606.16, ALogP 7.55, HBA 7, HBD 3, PSA 113.69, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: CRAKIDKFJXWDLY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.12
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ARNYKQBGYLDQAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: PEDWBYWDSFGAHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JCNFYXCBSRPSLY-QYTLZHMISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Homo sapiens (human) Beta-secretase 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 864.95, ALogP -2.52, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): O=C(NC1(C(=O)O)CCCCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RNWXNIKJQSUHCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 470.65, ALogP 5.39, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: GJRWDZXBDAHESD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.57, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: JCBKHLWPNWGXIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.6, ALogP 4.6, HBA 4, HBD 2, PSA 88.4, QED 0.7
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YYEGAEPGUIRMIU-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.63, ALogP 4.85, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: JJXMAMRNQTUEMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.54, ALogP 3.82, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIKey: SDMQRKFIXCWCQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.54, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.71
Compound (SMILES): CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: JIYXOJFSPOFZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.48, ALogP 3.42, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YLWCNINLBDPMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1
InChIKey: JMFKAVBWAOETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: ZDRGCZDAIUIDRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.71, ALogP 4.12, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): c1ccc(/C2=N/c3ccccc3/N=C(/c3ccccc3)c3ccccc32)cc1
InChIKey: UMEQDRXHICXZHW-WPKLIBMOSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 358.44, ALogP 6.34, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-OCCSQVGLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human HCEC cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIKey: MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 7
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.44, ALogP 0.13, HBA 10, HBD 8, PSA 211.82, QED 0.26
Compound (SMILES): N[C@H](C(=O)O)C12C3C4C1C1C2C3C41C(=O)O
InChIKey: UVZLSWUNCANUPD-SBISGXONSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Concentration required to inhibit mGluR4a receptor
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.21, ALogP -0.78, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): Nc1nc(O)c2nc(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FNXPTCITVCRFRK-UMMCILCDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for 50% inhibition of purine nucleoside phosphorylase activity by was measured by the conversion of [8-14C]-inosine to [8-14C]-hypoxanthine
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 298.26, ALogP -2.69, HBA 11, HBD 6, PSA 185.79, QED 0.34
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: HMCKLEATIRFDRE-MJJKHTQCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in presence of 100% calf serum
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2036.22
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(OP(=O)([O-])[O-])cc1C)c1ccccc1C(=O)O.[Na+].[Na+]
InChIKey: IWZGJYRQXRFFQZ-AORMABMESA-L
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.52, ALogP 6.2, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-XZHZQXPNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-IXOXMDGESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-ZZYOSWMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-VSIGASKDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC(N)=O)CC2)cc1)C(F)(F)F
InChIKey: PASMOZGIQBLURM-DAESXHAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.48, ALogP 3.89, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC#N)CC2)cc1)C(F)(F)F
InChIKey: JBYBWVMBJFXHFH-WIBUTAKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.44, ALogP 4.53, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: ICILXSIRAUCUJO-AGILITTLSA-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 presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: ICILXSIRAUCUJO-HUVFLSCGSA-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 presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: DDXYWMGFJXXYFK-QLBJFCOMSA-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 presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 474.5, ALogP 5.6, HBA 3, HBD 1, PSA 64.33, QED 0.57
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: DDXYWMGFJXXYFK-GPXOXTDOSA-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 presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 474.5, ALogP 5.6, HBA 3, HBD 1, PSA 64.33, QED 0.57
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CC#N)CC2)cc1)C(F)(F)F
InChIKey: JBYBWVMBJFXHFH-CFLQYTFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.44, ALogP 4.53, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC(N)=O)CC2)cc1)C(F)(F)F
InChIKey: PASMOZGIQBLURM-SOIKWTOOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay in presence of human serum albumin
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.48, ALogP 3.89, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-ZOWNYOTGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as radioligand
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-DLOYKKNNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-MHDYBILJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-BTQNPOSSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as radioligand
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN1C2CCC1[C@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-VUTUMKBDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 3998 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-XOZOLZJESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-HIJCJXMLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1171.46
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: JJTODBVNBRXJDQ-QFIPXVFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.5, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-SHJPJZKHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1171.46
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: JJTODBVNBRXJDQ-JOCHJYFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.5, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1O[C@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GXPRYGQEWWODAV-HUUCEWRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western blot
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.23, ALogP 2.93, HBA 6, HBD 3, PSA 116.74, QED 0.53
Compound (SMILES): O=C(O)[C@H]1O[C@@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GXPRYGQEWWODAV-GJZGRUSLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western blot
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.23, ALogP 2.93, HBA 6, HBD 3, PSA 116.74, QED 0.53
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21C
InChIKey: YUSAYELUMYRKMP-CIUDSAMLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 155.24, ALogP 0.88, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COCC[C@H]1[C@]2(C)CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CIVPMJLKYXGWQT-KKUMJFAQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COCC[C@H]1[C@@]2(c3ccc(Cl)c(Cl)c3)CNC[C@]12C
InChIKey: CIVPMJLKYXGWQT-KFWWJZLASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JYAVWHMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CCOC[C@@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CCC[C@@H]21
InChIKey: PQMJWYCYCSXLGZ-JJLQDPRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.21, ALogP 4.7, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C
InChIKey: QENXTKAMWKICNF-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.57, ALogP 4.42, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CN2CC1CC1
InChIKey: LSQSRZOMUOOWDV-NVGVWMPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 257.38, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-MNOVXSKESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C/c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-IKBVEHCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](/C=C\c3ccoc3)C[C@]21C
InChIKey: VALYNDJYCKKKGR-JCUACHPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.34, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3)C[C@]21C
InChIKey: UAZABUMKRADYLE-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.52, ALogP 2.92, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3OC)C[C@]21C
InChIKey: IHVAVLZXZYUVRZ-ZTIGQDPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(OC)c3)C[C@]21C
InChIKey: LFUYJDRJCASCHL-ASOMPUMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(OC)cc3)C[C@]21C
InChIKey: BIVHAVCFUVVKMG-ASOMPUMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 2.93, HBA 9, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): Cc1cn2c(-c3cnn(CC(N)=O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: FNJZLMRGBUFJDP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.56, ALogP 2.57, HBA 10, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCCC(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: IPYDECLHITWSQH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.7, ALogP 4.25, HBA 10, HBD 2, PSA 105.27, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: DUDRYIOTGNVUFB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.71, ALogP 4.65, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: JJOKOLOYQZIVJV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 541.69, ALogP 4.97, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VSDJQVBNLIHGKB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 538.69, ALogP 5.26, HBA 10, HBD 2, PSA 104.85, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: KBEMBPBFYDFWAD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of histone H3 phosphorylation incubated for 1 hr by Hoechst 33342 staining based microscopic analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.67, ALogP 5.19, HBA 12, HBD 1, PSA 115.09, QED 0.27
Compound (SMILES): CCOc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: BCUFFHJIZAJDLQ-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux measured every sec for 3 mins by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 191.27, ALogP 2.15, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1
InChIKey: BHRKGZMWOJNDKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.49, ALogP 6.05, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1
InChIKey: QONYCNAVUDCWLL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.52, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCCC3CC(=O)O)c1
InChIKey: AJDAZNXXSMAOOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.55, ALogP 6.83, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(CC(=O)O)coc3c2)c1
InChIKey: QUFAFDAMIFFYLS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 5.92, HBA 3, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: CRHVDPHBIBYCLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1
InChIKey: LPTAIEHCYZVDKZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.49, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC3CC(=O)O)c1
InChIKey: STMQJGCAFZYVJO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 5.66, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(n2)CCC3CC(=O)O)c1
InChIKey: JLEQEHJFOVZXHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 5.45, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: KNSQGETUHCUBIQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.5, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)CC1COc2cc(OCc3cccc(-c4csc5ccccc45)c3)ccc21
InChIKey: BUMSVQQHHDPPGL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): O=C(O)CC1COc2cc(OCc3cccc(-c4ccc5sccc5c4)c3)ccc21
InChIKey: ZOJBLBQNRWETFF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1-c1c(C)cccc1C
InChIKey: NTLYITJZTYVBSH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.49, ALogP 5.51, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-c1cc(COc2ccc3c(c2)OCC3CC(=O)O)ccc1OCc1ccccc1
InChIKey: AVQXKVZGOLJRIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.59, ALogP 7.08, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: QKZMSRYTGJPYPA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: AQKJHSVMUFRPBD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.49, ALogP 5.81, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1cccnc1O2
InChIKey: ZCSQZBVTVLZRJN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-MK-912 from human cloned adrenergic alpha2A receptor expressed in insect Sf9 membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.78, ALogP 2.82, HBA 5, HBD 1, PSA 49.75, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1cccnc1O2
InChIKey: RGWQQGRBCBEASR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.9, ALogP 4.74, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(CCc3ccccc3)CC1)c1cccnc1O2
InChIKey: KMWUPPLGFWGMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.93, ALogP 4.78, HBA 5, HBD 0, PSA 40.96, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2
InChIKey: VJUWCGANMBDVKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.92, ALogP 4.87, HBA 5, HBD 0, PSA 40.96, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SIEDMRDHKJJFRF-WLHGVMLRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-MK-912 from human cloned adrenergic alpha2A receptor expressed in insect Sf9 membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3O)C[C@]21C
InChIKey: NAZQWSLLGZTINH-ZAOXFQOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(O)c3)C[C@]21C
InChIKey: HDZBHKRVQWJQRV-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(O)cc3)C[C@]21C
InChIKey: FTDOYKPDVYTZMT-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(N)=O)c3)C[C@]21C
InChIKey: IFWPDDCHZMBABO-LUCMVCSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.54, ALogP 2.02, HBA 9, HBD 1, PSA 156.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C#N)c3)C[C@]21C
InChIKey: CRWFKZALVDZGQH-ASOMPUMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.53, ALogP 2.79, HBA 9, HBD 0, PSA 136.83, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(OC(F)(F)F)c3)C[C@]21C
InChIKey: LGYPRADLXLVRRN-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 554.51, ALogP 3.82, HBA 9, HBD 0, PSA 122.27, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(F)(F)F)c3)C[C@]21C
InChIKey: JDHFDTLZULYUQL-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 538.52, ALogP 3.94, HBA 8, HBD 0, PSA 113.04, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccco3)C[C@]21C
InChIKey: KVNBXBOAZWKQFX-KEXDCPCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccoc3)C[C@]21C
InChIKey: YEMJIEJNGXCFLZ-ZWLNRFIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38