lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNJKYTRZNPUEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.41, ALogP 0.63, HBA 5, HBD 4, PSA 161.45, QED 0.61
Compound (SMILES): CC(O)C(O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: MUKOBXLJRSKVDC-NLABRGIPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 623.75, ALogP 5.22, HBA 6, HBD 5, PSA 134.24, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1
InChIKey: CGWOMXNQGSNOHL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1
InChIKey: YASYSLUSCVNMAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.7, ALogP 1.91, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): C[Si](C)(/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: LRRZBFWXMHNNHE-PAEBUHFLSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.49
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1
InChIKey: VQHKDCUXFKNNMT-ODCIPOBUSA-O
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc12
InChIKey: WVHUWFFMJSENNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.6, ALogP 3.65, HBA 5, HBD 3, PSA 103.69, QED 0.34
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(NCc4ccccc4)c2-3)c1
InChIKey: BEXPELAOVIOQHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 4.31, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBMNQXNYFIEZLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.86, ALogP 4.56, HBA 6, HBD 3, PSA 81.76, QED 0.47
Compound (SMILES): CCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: NMBIPAUSMWERKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 675.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.51, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: RUPSYJLMLWRWPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 364.37, ALogP 3.76, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): C[Si](C)(C)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: YAEKSAQPMXIOQF-QKPAOTATSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)c1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIKey: FKYUXJFSVYPRMH-QKPAOTATSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AHYWGPQILWVHMI-RANDFCPBSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 275.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in CHO cell membranes by GTPgammaS binding assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NNZFGQZAXFFBFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 329.48, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): NCc1ccc(-c2ccc(CN)cc2)cc1
InChIKey: RHUSPSRLFVISPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 212.3, ALogP 2.27, HBA 2, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YJPQVTKXGCBSPW-DZUOILHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 692.81, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGYLYUZOGHTBRF-BIHRQFPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 596.71, ALogP 0.45, HBA 7, HBD 7, PSA 209.5, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: FPCPYSKJIRSWIG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.28, ALogP 0.37, HBA 5, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): C[Si](C)(CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: IMAIUDSMQLKKAT-YYIAUSFCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 339.51
Compound (SMILES): C[Si](C)(C)CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YTJHADZHOXMGCE-YVECIDJPSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.46
Compound (SMILES): CCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: ZRBMWKJNKBFNDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 6874.7 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCNC2)cc(C(F)(F)F)c1
InChIKey: JCQSGNUMUCYWTO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1
InChIKey: FGJIKCQWQSSVPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.5, ALogP 4.98, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): CS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: DVYZYMFXNRJPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 485.61, ALogP 1.45, HBA 6, HBD 3, PSA 120.76, QED 0.42
Compound (SMILES): C[Si](C)(C)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HTBZTJONNJPEGX-XJFOESAGSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 305.49
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4CN)CC3)cc12
InChIKey: TVQPSMJUXKFWDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 407.52, ALogP 1.86, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C.Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: BFNAZBHYEHFJJD-NIGMOEJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonism of cocaine''s inhibition of [3H]DA uptake at the dose of 500 nM
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 626.79
Compound (SMILES): C[Si](C)(CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: VIBQKRMTVGOHPD-LXTVHRRPSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.45
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-GUTACTQSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 3175.4 nM (pChEMBL 5.5)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIKey: PDMAVKGRERGACM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.21, ALogP 5.2, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: BXQSENVZNNEEBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CCC[Si](C)(C)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: DGURCLGKWHXDBI-WRWGMCAJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: In vitro inhibition constant against rat small intestinal glucoamylase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 277.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YMJWVPKRILZJBH-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.41, ALogP 5.45, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
InChIKey: KWCVNASRVVSXHH-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin)
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.44, ALogP 1.32, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: IUTHPKSYSZCIOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.47, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: UJPPYLLBYAYYPH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.92, ALogP 5.84, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BUGPWXMPCMTLIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: GLDRBCJXSGSXEU-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.17, ALogP -0.4, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: LUXQPLKVKOXPTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 356.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: VBJUABDIUTZBTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 301.43, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: IOCLVUYATNHDFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 535.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: FBXWZYGGXYSJHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 24861.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.52, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DVTLAQZTCJXBPC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: PLZVTPONFFMTDM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.81, ALogP 4.75, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: IPCSHRNCCTZQAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its ability inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-HT 1D-beta receptor in CHO-K1 cells
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 378.48, ALogP 2.4, HBA 4, HBD 2, PSA 74.59, QED 0.69
Compound (SMILES): COc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ABEGFBRZNZWQBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIKey: QUSCQANKQSFCGJ-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor expressed in CHO cells on the rat brain.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 678.74, ALogP 0.86, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): [O-][S+](c1ccccc1O)[S+]([O-])c1ccccc1O
InChIKey: LIAWNNIXDQVCJS-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 282.34, ALogP 1.93, HBA 4, HBD 2, PSA 86.58, QED 0.66
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OODYHGDZYKNGBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 529.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.5, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O
InChIKey: WMQZPAITDIHGTD-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 692.77, ALogP 1.25, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(N)=O
InChIKey: LVKFAVXFXLSRNY-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 677.76, ALogP 0.26, HBA 7, HBD 7, PSA 246.88, QED 0.09
Compound (SMILES): Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBDQLLPCPIODHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.41
Compound (SMILES): COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: VMXIUTUFHIFDKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.39, ALogP 5.13, HBA 4, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIKey: JUKRBPQFJFOIDS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.68, ALogP 5.26, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 binding to the dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
InChIKey: PPQZABOURJVKNI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.36, ALogP 2.99, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: VDIWFPRSPJKJSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: OQVSETKVPVIQRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 155.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 327.47, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: AQUSECISJGGKTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 527.69, ALogP 3.33, HBA 6, HBD 3, PSA 120.76, QED 0.31
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: YXFPYPSMRFWEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.57, ALogP 3.15, HBA 5, HBD 3, PSA 100.61, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: GKMNJUKCOSBXMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.58, ALogP 1.77, HBA 6, HBD 3, PSA 120.76, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGJCMCCPAYOLOE-ZLRGZLRMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor expressed in CHO cells on the rat brain.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1260.43
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
InChIKey: XTPOZVLRZZIEBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: GYUKNAFUNQENJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.6, ALogP 3.54, HBA 5, HBD 3, PSA 100.61, QED 0.32
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIKey: ZACFZWUHIVILBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.49, ALogP 1.98, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): Nc1ccccc1SSc1ccccc1N
InChIKey: YYYOQURZQWIILK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.38, ALogP 3.65, HBA 4, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: KVIJKSNSHKOAJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 435.53, ALogP 2.36, HBA 5, HBD 3, PSA 103.69, QED 0.53
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N
InChIKey: CVACEDCBGCMVKB-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.54, ALogP 0.95, HBA 8, HBD 4, PSA 172.36, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nc[nH]c3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: URVRJEIGGRSCLI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.23, ALogP 5.1, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): Cc1cc(-c2c(OCC[C@@H]3CCN3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIKey: XESORVDKNANWAB-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expressing GnRH receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.02, ALogP 4.95, HBA 6, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: LKTAUFSNUPYSFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 447.9 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.53, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: MYOPWBZSPUGXNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 2801.3 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.52, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1CC2[C@@H](C1)C(c1ccccc1)(c1ccccc1)CC[S+]2[O-]
InChIKey: CPXJDCBDUXOLGC-SJMRASGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for binding affinity against human Tachykinin receptor 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.64, ALogP 4.76, HBA 3, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: QZMPWNAACGQQPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 2046.8 nM (pChEMBL 5.690000057220459)
Descriptors: MW 377.53, ALogP 4.98, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCCc1noc(C2=C(c3ccccc3)CCN(CC)C2)n1.O=C(O)C(=O)O
InChIKey: UZZVATFZIVRAFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1927.8 nM (pChEMBL 5.710000038146973)
Descriptors: MW 325.46, ALogP 4.44, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: JXFMNHZWZPYJBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.51, ALogP 5.07, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: RCXVRYYLBZGIFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.46, ALogP 5.04, HBA 4, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition constant(Ki) for inhibition of PPIase activity of rabbit FK506 binding protein 52 (Conc=52 nM) of FKBPs family
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CCCCCc1noc(C2CN(CC)CC=C2c2ccccc2)n1.O=C(O)C(=O)O
InChIKey: OCCJPNPQQHMSPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 6712.1 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.46, ALogP 4.31, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OC2CCCCC2)C1
InChIKey: WCEJBLSHLNKAQO-OALUTQOASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 2551.1 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): NC(CC(O)c1cccc(O)c1)C(=O)O
InChIKey: APPLEPDDBNLZPX-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Tested for binding affinity against kynureninase enzyme from bacterial cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 0.23, HBA 4, HBD 4, PSA 103.78, QED 0.57
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: KFAGJPNFERWZJA-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 217.15, ALogP -1.22, HBA 4, HBD 3, PSA 117.69, QED 0.53
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: ZCJMFORCHMCSBO-GRTNUQQKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 4514.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: SKQHCGXQTHBODB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.44, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(NCc4ccccc4)c23)c1
InChIKey: LRHDXMDHHMEKIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 4.36, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CCCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: RNRYJWQFMOEPCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.57, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H]1CN(CC)CC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIKey: SIBJNEXHOAROOS-HLRBRJAUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 220.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: FNNCHHONWUGPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 201.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.54, ALogP 5.46, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ICXQTQDYWSHSOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.45, ALogP 3.06, HBA 5, HBD 1, PSA 81.22, QED 0.69
Compound (SMILES): CCCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CLXCAWNZTWUVTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 370.48, ALogP 3.45, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1
InChIKey: RZNOSQYKLNIZOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.5, ALogP 3.85, HBA 5, HBD 1, PSA 81.22, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its binding affinity for mouse spleen Cannabinoid receptor 2
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIKey: ZLKKUEAUAXFRAV-STGXQOJASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 173.17, ALogP -0.63, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: GEYMYSIKLOWDOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 2312.2 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: YDWKEYWSUIOOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FTKPFUBMQMNNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 14309.6 nM (pChEMBL 4.840000152587891)
Descriptors: MW 363.5, ALogP 4.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: JAGXFYHNAMPDLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1218.7 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: FDCHPHSQGBKTRB-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.53, ALogP 1.48, HBA 7, HBD 5, PSA 187.17, QED 0.19
Compound (SMILES): CN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SVRQHLJTMFHCPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.4, ALogP 2.28, HBA 5, HBD 1, PSA 81.22, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
InChIKey: HTNMZCWZEMNFCR-AQNSPSBUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: HEHLSRRDKJVHOM-BYPYZUCNSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 233.61, ALogP -1.4, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: NHSMMNPCZQYXDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: SEMNLRZWRZTWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 257.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: ULGGYRALEGWDES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 315.46, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: UKZDLIRTNLHAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53