lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C[C@@H](S)C(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: YLDHLQOSVJWUFW-QNSFZFNSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity(KI) for formation of reversible enzyme-ligand complex with human placental aromatase (PL2)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.48, ALogP 4, HBA 3, HBD 1, PSA 34.14, QED 0.69
Compound (SMILES): Clc1cc2cc(-c3ccsc3)cnc2cc1Cl
InChIKey: KNQSFKNTYMKKOR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 1-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.18, ALogP 5.27, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1ccc(C)c2ncc(-c3ccsc3)cc12
InChIKey: JJQORFFMMXHMKH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.34, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OCc1ccccc1.[I-]
InChIKey: XTUPPTJANOXUAB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.51, ALogP 3.93, HBA 5, HBD 0, PSA 53.99, QED 0.32
Compound (SMILES): COc1cc(Nc2nc(O)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: ONIBIQVERJQDKF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.36, ALogP 3.65, HBA 8, HBD 2, PSA 106.19, QED 0.55
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIKey: OHEMBWZZEKCBAS-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Binding affinity towards adenosine kinase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.23, ALogP -2.18, HBA 10, HBD 5, PSA 176.89, QED 0.3
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@H]3CO)n2)ccc1-c1cnco1
InChIKey: ZHXRMERHYGVZEB-SFHVURJKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.5, ALogP 3.91, HBA 9, HBD 2, PSA 109.43, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1CCc1ccccc1
InChIKey: WZIAGOQSFXTMAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.26, ALogP 0.66, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1C1CCCC1
InChIKey: IBCDFVYWAHQNAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 220.23, ALogP 0.53, HBA 4, HBD 2, PSA 83.54, QED 0.73
Compound (SMILES): COc1ccccc1CNCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: CYSAQAWEGRPUEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 612.82, ALogP 5.85, HBA 7, HBD 2, PSA 90.04, QED 0.2
Compound (SMILES): C#CCn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: QBDFVEVAAAVPQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTXUAWGNGBSCRS-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 376.15, ALogP 0.26, HBA 7, HBD 3, PSA 106.42, QED 0.62
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MULTXXBUCOCYME-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.44, ALogP 3.62, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: ULGQQNXZFKHRIL-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 550.52, ALogP 1.84, HBA 11, HBD 6, PSA 191.72, QED 0.18
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VREDQQFDKBEALJ-DYESRHJHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.49, ALogP 1.45, HBA 11, HBD 6, PSA 191.72, QED 0.19
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C)CC3)n2)ccc1-c1cnco1
InChIKey: PDWFWBNOMJUEID-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.51, ALogP 3.7, HBA 9, HBD 1, PSA 92.44, QED 0.48
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: MGLBGUZLARZAOR-AUSIDOKSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 549.53, ALogP 3.42, HBA 10, HBD 5, PSA 179.69, QED 0.21
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: CWYQMJKOOOYTLH-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 589.76, ALogP 4.68, HBA 7, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCOC(=O)C(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: YDPWBSMSEUJGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.44, ALogP 2.13, HBA 8, HBD 1, PSA 108.21, QED 0.48
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN)cc3)[nH]c2n(C)c1=O
InChIKey: KCBIPQNFSGBFOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.39, ALogP -0.92, HBA 8, HBD 3, PSA 137.03, QED 0.51
Compound (SMILES): NCCCC(C(=O)O)c1c[nH]cn1
InChIKey: BSUQXFIQHAIGHA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 183.21, ALogP 0.32, HBA 3, HBD 3, PSA 92, QED 0.61
Compound (SMILES): COc1cc2cc([N+](=O)[O-])cnc2cc1OC
InChIKey: NJUFEIBNPJJVJO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.21, ALogP 2.16, HBA 5, HBD 0, PSA 74.49, QED 0.6
Compound (SMILES): COc1cc2cc(O)cnc2cc1OC
InChIKey: PJTFIXLKCMSEAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 205.21, ALogP 1.96, HBA 4, HBD 1, PSA 51.58, QED 0.81
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-AWQADKOQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc3c(c2Cl)OCO3)C1=O
InChIKey: UVMLMIVACSMVES-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 599.99, ALogP 1.85, HBA 8, HBD 4, PSA 163.73, QED 0.31
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCC(=O)O
InChIKey: ODLMYCBVSPRKFQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 218.21, ALogP -1.04, HBA 4, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): CC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: NMMVOJOKARYAHF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 236.23, ALogP -0.98, HBA 7, HBD 0, PSA 78.89, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CC=CCC1
InChIKey: FHBKJHTVSFYHEK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 405.33, ALogP 4.52, HBA 3, HBD 0, PSA 36.69, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AUAHOFGGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): COc1cc(Nc2nc(NCCc3cccnc3)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: FVDVIWFUMKDFEB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.52, ALogP 5, HBA 9, HBD 2, PSA 110.88, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COc1cc2cc(-c3ccc(-c4ccccc4)cc3)cnc2cc1OC
InChIKey: FWZBIPJHRQHWLJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 5.59, HBA 3, HBD 0, PSA 31.35, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): COc1ccc(/C=C(\C#N)c2cccnc2)cc1OC
InChIKey: DBGZNJVTHYFQJI-RIYZIHGNSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.5-3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.3, ALogP 3.16, HBA 4, HBD 0, PSA 55.14, QED 0.8
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCCc2scnc2C)cc1OC
InChIKey: PKXYOUITXJZUBG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.53, ALogP 4.83, HBA 7, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): c1ccc(CCCn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: RGLVXEXQIZDZCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.44, ALogP 3.08, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MIQFXJKPZRPRNQ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 347.37, ALogP 1.06, HBA 4, HBD 5, PSA 131.52, QED 0.29
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FBJRJRIBPSETON-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 346.39, ALogP 0.46, HBA 4, HBD 5, PSA 137.31, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-TZRRMPRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(C)CC(C(=O)NOCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AUXKDOKZZTUBCN-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 2.59, HBA 4, HBD 4, PSA 126.31, QED 0.26
Compound (SMILES): COc1cc2cc(-c3ccc(F)c(F)c3)cnc2cc1OC
InChIKey: RETQZWLIOAJIRM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.09-0.2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.29, ALogP 4.2, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZADGRKLNRFXWQT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.44, ALogP 4.02, HBA 6, HBD 1, PSA 77.16, QED 0.58
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCl)CC2)c2ccccc21
InChIKey: RRPDKZUBFMKHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.88, ALogP 2.17, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: DOPNDYBRRJTHNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.66, ALogP 3.79, HBA 7, HBD 1, PSA 106.16, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C(C(F)(F)F)(C=C(c2ccccc2)O3)N1
InChIKey: KATCODFDTXUMKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.73, ALogP 4.67, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2C1CN1CCC(O)C1
InChIKey: FWOHZFVTZAFRGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.35, ALogP 3.43, HBA 4, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): O=C(O)c1cccc(S)c1
InChIKey: RSFDFESMVAIVKO-UHFFFAOYSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae recombinant DapE
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 154.19, ALogP 1.67, HBA 2, HBD 2, PSA 37.3, QED 0.6
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4-nitrophenylacetate substrate by esterase assay
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: NCUYJDMFUAXBHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 347.34, ALogP 2.07, HBA 9, HBD 2, PSA 120.29, QED 0.51
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)Nc3ccccc3OC)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: RKKNYHFPMFJJPS-HGCJNYHXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 896.96, ALogP 7.84, HBA 11, HBD 4, PSA 191.06, QED 0.07
Compound (SMILES): c1ccc2cc(Cn3c(N4CCNCC4)nc4ccccc43)ccc2c1
InChIKey: LUAPLNWRHHWKLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.45, ALogP 3.65, HBA 4, HBD 1, PSA 33.09, QED 0.62
Compound (SMILES): c1ccc(CCn2c(N3CCNCC3)nc3ccccc32)cc1
InChIKey: ADYMTDFOOCWUHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against human 5-hydroxytryptamine 3A receptor
Measurement: Ki = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 306.41, ALogP 2.69, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): COc1cc2cc(-c3cccnc3)cnc2cc1OC
InChIKey: KYJQMVJJOORKLO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccsc3)cnc2cc1OC
InChIKey: KGGRQYJJHXVWSI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.01-0.02
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4cccc(Cl)c4)cc3)[C@@H](C)C2)CC1
InChIKey: KCBPRDRJOWCGOP-SVBPBHIXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 544.18, ALogP 6.92, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(CCC)c1=O
InChIKey: QITWXKORLMEMBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 374.87, ALogP 3.09, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: LZNSOVAHFMAUKZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.53, ALogP 5.3, HBA 5, HBD 1, PSA 67.93, QED 0.51
Compound (SMILES): NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WJZOQAFZJJZPCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.64, ALogP 3.62, HBA 6, HBD 2, PSA 94.8, QED 0.48
Compound (SMILES): O=C1CCN(CC2c3ccoc3CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: AJKUPPVEURAWOP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.3, ALogP 3.53, HBA 4, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: JGAMGZZJGJQWBX-SVBPBHIXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 553.75, ALogP 5.99, HBA 5, HBD 0, PSA 45.25, QED 0.38
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)Oc2ccc3c(ccc[n+]3C)c2)cc1OC.[I-]
InChIKey: ATJKSQLROOSVPY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Compound was evaluated for competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.52, ALogP 4.86, HBA 5, HBD 0, PSA 57.87, QED 0.2
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NCCC(=O)O
InChIKey: OCESJSSXBGEGOH-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 246.26, ALogP -0.25, HBA 4, HBD 4, PSA 115.73, QED 0.36
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC
InChIKey: YWQKIVSBEVCNDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parenthesis indicate 95% confidence limit.
Measurement: Ki = 2825 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.45, ALogP 2.97, HBA 10, HBD 1, PSA 118.52, QED 0.43
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(CC(N)=O)C(N)=O
InChIKey: VHTLSTYLOPJIKK-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.3, ALogP -2, HBA 5, HBD 5, PSA 164.61, QED 0.26
Compound (SMILES): CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSUKJNAHJIVKOH-ISJGIBHGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.7, ALogP -0.92, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cccnc1
InChIKey: TYYUPHATWJPXOW-QMMMGPOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 222.2, ALogP -0.15, HBA 4, HBD 2, PSA 96.36, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: JHSRINSHMPCCTR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.45, ALogP 4.32, HBA 5, HBD 1, PSA 67.93, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(N)ncnc3n2)cc1
InChIKey: VGEHLSXZXFSLRZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.32, ALogP 2.34, HBA 5, HBD 1, PSA 67.93, QED 0.77
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(Cc4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: WHOCMELZNZWNHY-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 539.72, ALogP 5.43, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CCCC1
InChIKey: NZBGPQIBCIBEQA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.31, ALogP 4.35, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: DSYMOXJOJWZVRV-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.76, ALogP 4.85, HBA 7, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): CC(=O)OCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: YOLKPPVMUFHYAB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.26, ALogP -1, HBA 8, HBD 0, PSA 88.12, QED 0.66
Compound (SMILES): CN(C)CC1c2ccoc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: YLMLDRNBBXPIIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 367.28, ALogP 3.82, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): Cc1cc2c(o1)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCC(O)C1
InChIKey: SNCWTLUHFUIVAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 423.34, ALogP 3.63, HBA 4, HBD 1, PSA 56.92, QED 0.82
Compound (SMILES): CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)C(C)C1C
InChIKey: ADPRSCCYDRILNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.46, ALogP 4.43, HBA 3, HBD 1, PSA 23.96, QED 0.66
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(O)n(c23)C(C)C1C
InChIKey: DTGOWMMXWSNHHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 285.39, ALogP 3.47, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CCN3CCOCC3)o2)ccc1-c1cnco1
InChIKey: HTKNYZVIKZSPAT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.56, ALogP 4.43, HBA 9, HBD 1, PSA 106.1, QED 0.35
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)nn(CC)c12
InChIKey: CEBJILGWTSGSMC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.55, ALogP 5.37, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIKey: CQJMJHXIZSNDJW-SFTDATJTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 589.53, ALogP 2.48, HBA 6, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-NSVMSHEGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(CC(N)=O)C(=O)O
InChIKey: ZBBNDIIQSGINFD-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 289.29, ALogP -1.4, HBA 5, HBD 5, PSA 158.82, QED 0.27
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)Cc1ccccc1
InChIKey: AAOMPIAQUXEAPZ-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 391.22, ALogP 2.23, HBA 4, HBD 2, PSA 96.36, QED 0.75
Compound (SMILES): NC(C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): CC(C)=CCN1[C@H](C)Cn2c(S)nc3cc(Cl)cc(c32)[C@@H]1C
InChIKey: SIUWCFHEUWWLTD-NEPJUHHUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.9, ALogP 4.71, HBA 4, HBD 1, PSA 21.06, QED 0.63
Compound (SMILES): NCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: NYVAVEOWRZDMQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.61, ALogP 3.23, HBA 6, HBD 2, PSA 94.8, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CC(C)=CCN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)C1C
InChIKey: FBRVSADCQWDOHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 321.88, ALogP 4.7, HBA 3, HBD 1, PSA 23.96, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: NYQMIRPEALZGTO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.38, ALogP 4.1, HBA 5, HBD 0, PSA 57.65, QED 0.66
Compound (SMILES): COc1cc2cc(-c3ccc(OC)c([N+](=O)[O-])c3)cnc2cc1OC
InChIKey: VLGMJBKAKGJSMR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.15-0.5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.34, ALogP 3.84, HBA 6, HBD 0, PSA 83.72, QED 0.52
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)n(C)nc12
InChIKey: QJCRRLSRMXLQMY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.53, ALogP 4.89, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): CC(=O)N(CCCN(C)C)c1c2c(nc3ccccc13)CCCCC2
InChIKey: GNSIZIYGIFJBOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 3.81, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)c1cccnc1
InChIKey: HVLLFBPOFNSPRN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 199.21, ALogP 1.73, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: DUAOAOXLNNHLSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.67, ALogP 4.01, HBA 6, HBD 2, PSA 94.8, QED 0.43
Compound (SMILES): COc1c(Cl)ccc2c1C(C#CC1CC1)(C(F)(F)F)NC(=O)N2
InChIKey: OQFZGAUGFPRBFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.72, ALogP 3.65, HBA 2, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CC[C@@H](O)C1
InChIKey: FGHHKXQJPIQMCC-RDTXWAMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.31, ALogP 3.32, HBA 4, HBD 1, PSA 56.92, QED 0.84
Compound (SMILES): COc1cc(Nc2nc(N)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: CMBCCZAWOWOXBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.38, ALogP 3.53, HBA 8, HBD 2, PSA 111.98, QED 0.56
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc(N(C)C)n2)ccc1-c1cnco1
InChIKey: IBWTWYCJJKAGNJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.43, ALogP 4.01, HBA 8, HBD 1, PSA 89.2, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIKey: VWFJDQUYCIWHTN-YFVJMOTDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against microsomal Squalene synthase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.33, ALogP 4.63, HBA 4, HBD 3, PSA 113.29, QED 0.35
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1
InChIKey: NMIMXMKQKMHFLE-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.35, ALogP -0.71, HBA 6, HBD 3, PSA 142.53, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NCc2ccccc2)c1)C(=O)CSCc1ccc(F)cc1
InChIKey: QGEBSIAPHIKMCU-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 545.61, ALogP 2.77, HBA 7, HBD 3, PSA 142.53, QED 0.3
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)N(CCCCCCC#N)c3cccnc32)CC1
InChIKey: QNBPAVPSCMXZFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.58, ALogP 3.43, HBA 6, HBD 0, PSA 83.78, QED 0.56
Compound (SMILES): CCN1C(=O)c2ccccc2N(C(=O)CN2CCN(C)CC2)c2ncccc21
InChIKey: JPWRVTMQMDMAHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.46, ALogP 1.97, HBA 5, HBD 0, PSA 59.99, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-SMIHKQSGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CSc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIKey: MDBQHFCCCJACKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 397.5, ALogP 2.28, HBA 6, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)c2)cc1
InChIKey: JEOMZHWGIQNWFN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional agonist activity in Chinese hamster ovary cells expressing human Estrogen Receptor alpha
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Cc4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: CWRFGTWBBWBDRR-UIOOFZCWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.72, ALogP 5.69, HBA 5, HBD 0, PSA 45.25, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@@H]3CO)n2)ccc1-c1cnco1
InChIKey: ZHXRMERHYGVZEB-GOSISDBHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.5, ALogP 3.91, HBA 9, HBD 2, PSA 109.43, QED 0.44
Compound (SMILES): CCC(=O)OCOc1ccc(-c2nc3c(=O)n(CC)c(=O)n(CC)c3[nH]2)cc1
InChIKey: LCNCOYSHNAVXHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.41, ALogP 1.88, HBA 8, HBD 1, PSA 108.21, QED 0.49
Compound (SMILES): NCCCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YGOHPYBYDIYEPZ-GPJHCHHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.62, ALogP -0.18, HBA 8, HBD 6, PSA 205.15, QED 0.2
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: SMADVSFCWKOSPV-SSUZURRFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 551.69, ALogP 1.39, HBA 7, HBD 5, PSA 167.85, QED 0.26