lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: POGDAPYUQHRUOU-MGBGTMOVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.18
Compound (SMILES): C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: XHUJQXLCJLMOGR-OEUYHZQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes under unblocked condition
Measurement: ED50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C(CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIKey: GVTZHKIAVNUTSV-GOJCVTOHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 648.89, ALogP 5.93, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)nc2c1=O
InChIKey: PLUAHDYTKGOCOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to adenosine A3 receptor
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.5, ALogP 2.52, HBA 7, HBD 4, PSA 159.17, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-NNTQFHGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) exhibited against human melanocortin receptor 4 by radio labeled ligand assay (Displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CCNC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-URFYWOEGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-PZNJHLMMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1
InChIKey: ORPYCWJPNJKZIA-ZQTUWSNISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC5R expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 635.29, ALogP 6.12, HBA 4, HBD 3, PSA 104.53, QED 0.32
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-STEQJIOHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): c1ccc(Nc2nc(NC3CC4CCC3C4)c3nc[nH]c3n2)cc1
InChIKey: SLLSODGWHDUMRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 3807.26 nM (pChEMBL 5.420000076293945)
Descriptors: MW 320.4, ALogP 3.7, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-LIDAZEJRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-BGTNVORWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-XQFMJXHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain dopamine transporter as accumulation of [3H]DA
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIKey: YAZAWKGEFRFMGR-ONEXVHNNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): COc1ccc(CNC2C[C@@H](C(c3ccccc3)c3ccccc3)OC[C@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-ZQWZXOJDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)cc(OC)c1
InChIKey: MYJXITMYZFOWIL-ITNFAHLUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c(O)ccc5c4[C@@]24CCN(C)[C@H](C5)[C@]4(O)C3)CC2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3C
InChIKey: UYHRAQBDMFVGNM-FJWUJMSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity against rat Opioid receptor mu 1 expressed in C6 cells in [35S]-GTP-gamma S binding assay 
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 687.84, ALogP 4.16, HBA 9, HBD 5, PSA 121.79, QED 0.2
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YFEFMSMEIWBCRN-CLLGMEHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity against rat Opioid receptor mu 1 expressed in C6 cells in [35S]-GTP-gamma S binding assay 
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 751.92, ALogP 5.35, HBA 9, HBD 4, PSA 110.79, QED 0.21
Compound (SMILES): CCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIKey: YDLIDSKVQPSYJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.51, ALogP 3.74, HBA 7, HBD 3, PSA 137.4, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](N)C(=O)O)cc1-c1cccc(C(F)(F)F)c1
InChIKey: ZSBSNYMQEXQWQT-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: VNESGVWLCUTKMJ-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in MDCK cells expressing in human Excitatory amino acid transporter 2
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 352.31, ALogP 3.11, HBA 3, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CC(=O)N1CCCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21
InChIKey: SKPNANPTKQORRY-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 5 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 600.16, ALogP 3.73, HBA 5, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)CC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: CHKKKMVWAASWKU-VSJLXWSYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 5 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 698.29, ALogP 4.18, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CCCC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: AGARXGRVNIJDFP-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 5 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.14, ALogP 4.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: BOSMDIPMRDHNDU-HMDBZMABSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 5 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 600.21, ALogP 3.85, HBA 5, HBD 2, PSA 67.92, QED 0.43
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=CC3=O)c2cc1OC
InChIKey: JJWDGFHYXVCNTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.8, ALogP 2.23, HBA 8, HBD 1, PSA 99.64, QED 0.57
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N(C)C)=CC3=O)c2cc1OC
InChIKey: UUBZWAIPFFICKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.42, ALogP 1.56, HBA 9, HBD 1, PSA 102.88, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(C)C)=CC3=O)c2cc1OC
InChIKey: INCFEBMAXCEDKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 542.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.43, ALogP 2.42, HBA 9, HBD 1, PSA 108.87, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCN(Cc5ccccc5)CC4)=CC3=O)c2cc1OC
InChIKey: ZAGFZSSYVPPYHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 529.6, ALogP 2.81, HBA 10, HBD 1, PSA 106.12, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(Cl)C3=O)c2cc1OC
InChIKey: GVKMWIQIPNJGDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.86, ALogP 2.89, HBA 9, HBD 1, PSA 108.87, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=C(Cl)C3=O)c2cc1OC
InChIKey: RMOMQGWOWUADTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccccc4)=CC3=O)c2cc1OC
InChIKey: HAAIPHUOKJECPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.45, ALogP 3.07, HBA 9, HBD 1, PSA 108.87, QED 0.39
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1OC
InChIKey: CTIUEAVLGKLBEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 449.41, ALogP 2.32, HBA 9, HBD 1, PSA 108.87, QED 0.41
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccnc4)=CC3=O)c2cc1OC
InChIKey: HSVARJCHTHWILA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.46, ALogP 2.61, HBA 10, HBD 1, PSA 121.76, QED 0.36
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: SHUVSCHNMZHWMV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 597.1, ALogP 2.75, HBA 8, HBD 3, PSA 132.44, QED 0.31
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: VMLXQVRAOYTIFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against cytochrome P450 2C9 isoform
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527, ALogP 2.93, HBA 6, HBD 3, PSA 128.17, QED 0.37
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)cc4)=CC3=O)c2cc1OC
InChIKey: UGFSMYYKVIDJFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCCN(C)c4ccccc4)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: MUKKZDFFRCURFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 557.65, ALogP 3.84, HBA 10, HBD 1, PSA 106.12, QED 0.35
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: ZLVIQYFQBVQPGT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 598.08, ALogP 2.72, HBA 8, HBD 2, PSA 129.64, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccc(-n5ccnc5)cc4)=CC3=O)c2cc1OC
InChIKey: GHIMBGCTNOYREA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 513.51, ALogP 3.26, HBA 11, HBD 1, PSA 126.69, QED 0.25
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(c4ccccc4)C(F)(F)F)=CC3=O)c2cc1OC
InChIKey: VRUMEXWWYOYMKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.47, ALogP 4.32, HBA 9, HBD 1, PSA 108.87, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)NC(=O)c3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SBYOJGQINPGOFZ-FSRJSHLRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 598.08, ALogP 2.66, HBA 8, HBD 2, PSA 137.48, QED 0.2
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccncc32)c2ccc(Cl)cc2)cc1
InChIKey: KADSBHRUZZTVJC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.06, ALogP 2.73, HBA 8, HBD 2, PSA 133.3, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: HIQATIKDFNQXOP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 570.07, ALogP 3.34, HBA 7, HBD 2, PSA 120.41, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: LWNJDAOBKCPZOY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 556.04, ALogP 2.95, HBA 7, HBD 2, PSA 120.41, QED 0.37
Compound (SMILES): COCCOCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SYQHKFJZYINWHL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.05, ALogP 3.05, HBA 8, HBD 2, PSA 135.63, QED 0.23
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BLNZMQLSYBZPRO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543, ALogP 3.03, HBA 7, HBD 2, PSA 126.4, QED 0.3
Compound (SMILES): C#CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: RRFLDGUEDAERPR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 241.33, ALogP 2.67, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: RVFJUGFEQYVYCP-ZVMPEUKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the opioid receptor delta 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]naltrindole radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.56, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha expressed in CV1 cells by GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CC(C)[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: KXGOSZXOKPHJFK-NEPJUHHUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 298.31, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O
InChIKey: KDKROYXEHCYLJQ-DDQXZYLESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.4, ALogP -1.51, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: HJZFHFVNSCRUMR-UITDNDJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human opioid kappa receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 805.07, ALogP 8.09, HBA 9, HBD 1, PSA 105.61, QED 0.08
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12
InChIKey: BJCYJTZOIYTVTC-QHCPKHFHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.57, ALogP 3.23, HBA 3, HBD 4, PSA 126.52, QED 0.18
Compound (SMILES): O=Cc1cc2ccc(C(=O)Nc3cccc4c5c([nH]c34)[C@@H]3Oc4c(O)ccc6c4[C@@]34CCN(CC3CC3)[C@H](C6)[C@]4(O)C5)cc2cc1C=O
InChIKey: FAAITYPIDMPBCP-GSMBKCQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum longitudinal muscle
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 639.71, ALogP 5.6, HBA 7, HBD 4, PSA 131.96, QED 0.18
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: ZHTZIUSLOIZPHL-KNTDEHBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4C)[C@@H](C2)N(C)CC[C@]315
InChIKey: RIURPOJYJOVIKD-FGNNMPKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4Cl)[C@@H](C2)N(C)CC[C@]315
InChIKey: MZOINCAZOJZJFT-QVUVTZRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(C)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: FLLNTYIXKCHHQH-TXFKFGOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: PJWLZVHHANRDDX-WJCIMCJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315
InChIKey: FMABZRUGTFUOAV-QVUVTZRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: DJZCBLWYODYYBU-NXBHRNTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2C[C@@]34CC[C@@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
InChIKey: ULMSSZRDKGYCJJ-DYYWPUJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: PRPILDKNAGXNHG-KDNTWPCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 486.61, ALogP 3.67, HBA 5, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: UTZGXQJYZFJMQA-XLFZSTNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JBOQQMROLOTLHB-QXBRHUNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: HVJSRTWEAYGCPN-QTXVBCKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ATSAUJUUMADFLJ-ODGCDXHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JNSXETCCDYBEEE-ODGCDXHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 531.61, ALogP 3.57, HBA 7, HBD 2, PSA 114.17, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: JLGLWPIHBBGNAU-WOYXWXRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.66, ALogP 4.44, HBA 5, HBD 1, PSA 42.96, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: LODHFYXTHWDEIJ-QFYDYFOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 42.96, QED 0.51
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XYKPUZDBFYADTM-BNSXOKBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 2, PSA 53.96, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IPCUROXJWYEEMT-HZLTZPQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 507.07, ALogP 4.79, HBA 5, HBD 2, PSA 53.96, QED 0.55
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccccc5C)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KMRLAXVKJZMFFJ-LABJTRQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccc(C)cc5)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IQUJPSZZBAYWMS-JBSWOLFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
InChIKey: YMTNCGNKMLTCMT-DEOSSOPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 3.27, HBA 3, HBD 4, PSA 126.52, QED 0.17
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O
InChIKey: HCIZQLZOFGBZIE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.59, ALogP 1.39, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O
InChIKey: AEGGQHBFSYNDCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.36, ALogP 1.51, HBA 5, HBD 3, PSA 120.84, QED 0.63
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: VIVONNOAICGKHO-YHTQWIGQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)C2
InChIKey: QSGPKQOEFRHVCP-OULLVITASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 437.59, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.58
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)CC2
InChIKey: ZZHVRXFTAGBDQH-HPOKFRIQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C#N)ccc4C3)CC2)c1.Cl
InChIKey: AWMRZHJPWZALJK-UCIRXCHQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.66, ALogP 4.1, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: SFWYWKVSAHDQRB-HBYDGSNJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: IUBHLRLKTQMDFJ-ZWAFISQMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 642.72, ALogP 9.59, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: UBRLVJXYHRSFDD-QRZWKYBCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 608.27, ALogP 8.94, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C
InChIKey: ODBHOLKTMJCQDG-RRQPKOPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor (unknown origin) by [35S]GTPgammaS binding assay
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 526.58, ALogP 0.77, HBA 11, HBD 2, PSA 154.89, QED 0.49
Compound (SMILES): CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: PAARPNZJZZBXBY-ZLPQYYEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.63, ALogP 4.89, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)CCc2ccccc2)C1C5
InChIKey: ZKVYRXMIRABJJO-DOSVXBPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.62, ALogP 4.55, HBA 4, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(N)C1C5
InChIKey: WWWFZTYANOYXAV-NHHVUSELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 373.46, ALogP 2.76, HBA 4, HBD 3, PSA 74.51, QED 0.57
Compound (SMILES): CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: ZLCHACBECUMKAL-SSNGLDLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 429.56, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCCc2ccccc2)C1C5
InChIKey: YTWJWDDYBVMLGJ-ZCPWPLGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 491.64, ALogP 5.02, HBA 4, HBD 3, PSA 60.52, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)C1C5
InChIKey: KZCZLNDSDZJRFZ-LILGDFOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.59, ALogP 4.16, HBA 4, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)C1C5
InChIKey: PPEVMLHWEDYTPY-MZIILFHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.62, ALogP 6.07, HBA 3, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: LQSPBMZMOPAOOK-UKRMFAJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 457.57, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)C1C5
InChIKey: ORZIUHFLZJAQAE-XJHIRHBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 477.61, ALogP 4.63, HBA 4, HBD 3, PSA 60.52, QED 0.4
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: KNIJPQOCIDQTJR-DYZJZLFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 401.51, ALogP 3.41, HBA 4, HBD 3, PSA 60.52, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: DSRMUJPYUHDISF-DNNBLBMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.4, ALogP 0.79, HBA 8, HBD 4, PSA 112.66, QED 0.65
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-NHOKMAFPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: YBZHWDBTBCHQTH-XKVFNRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZQSTWOIIMKNFPE-DSPGLSBSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 receptor activation
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.82, ALogP 1.05, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UOQJDODLSLECSL-BNGXUDDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.85, ALogP 1.44, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NSHIDLDNURVTES-MGUDNFKCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 300.7, ALogP -0.72, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIKey: NSHHNLNMUXKWLG-MPXOCVNLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 307.31, ALogP -1.23, HBA 8, HBD 4, PSA 135.52, QED 0.56