lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccncc2)cc1
InChIKey: TUSZCESBTPTMNX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(N(C)C)cc2)cc1
InChIKey: NQXGSYVZOZRSRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.38, ALogP 2.06, HBA 6, HBD 2, PSA 78.32, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(N/N=C2\C(=O)NN=C2c2ccc(OC)cc2)cc1
InChIKey: RTHXEXYKBUTDJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.44, ALogP 2.84, HBA 6, HBD 2, PSA 78.32, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc([N+](=O)[O-])cc1)Nc1ccccc1-3
InChIKey: YDJPBURJFFYRKF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccccc1[N+](=O)[O-])Nc1ccccc1-3
InChIKey: UIMMVGIRGHVRCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): COc1ccccc1C1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
InChIKey: ITSUYDAMIKCGTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.53, ALogP 4.22, HBA 7, HBD 1, PSA 70.19, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)C1
InChIKey: UXHQKCSNIPDLFV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.03, ALogP 4.16, HBA 9, HBD 0, PSA 106.76, QED 0.36
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: WXOSOGMXKLRJQH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.88, ALogP 2.82, HBA 8, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: CCWVZAJHYLMFGY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 431.91, ALogP 3.21, HBA 8, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): CC(C)CNc1cc(CC(C)C)nc(NCC(C)C)n1
InChIKey: MJOZNEZKDXBOKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ER
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.44, ALogP 3.81, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): CC(C)Cc1cc(O)c(=O)n(Cc2ccc3ccccc3c2)c1-c1ccnc(Cc2ccccc2)c1
InChIKey: BQZQGKJSYGBSMS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ER
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.6, ALogP 6.61, HBA 4, HBD 1, PSA 55.12, QED 0.29
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: DAWHMMINFGNTOI-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.56, ALogP 4.68, HBA 3, HBD 2, PSA 58.36, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1CCc1ccc(Cl)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)C1
InChIKey: WNRJGWUXSJSETO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 488.39, ALogP 5.47, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: BVUXZTCWRGPZCS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 489.38, ALogP 4.94, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: JUYSXIYGRKHDAM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.88, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: DDZCJKFKMNVESZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: CVCPNOHIUOTCKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.65, ALogP 5.04, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: FBBKGMWMRVADFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.68, ALogP 5.43, HBA 4, HBD 1, PSA 40.51, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC(C)C)c3C)CC2)c1C
InChIKey: NPPZKYSUKSUQHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.7, ALogP 5.68, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(N4CCCCC4)c3C)CC2)c1C
InChIKey: WKVATBBYNLTZNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 513.73, ALogP 5.14, HBA 5, HBD 1, PSA 43.75, QED 0.42
Compound (SMILES): O=C(Nc1ccc(O)cc1Cl)c1cc(NC2CCCCC2)ncn1
InChIKey: JCXGHZCWAHCYGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.82, ALogP 3.83, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)cc1C(F)(F)F)c1cc(NC2CCCCC2)ncn1
InChIKey: TUFUABZMBAGRDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.37, ALogP 4.2, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cc(NC2CCCCC2)ncn1
InChIKey: PKIVOALPEIWBSN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.4, ALogP 2.97, HBA 5, HBD 3, PSA 87.14, QED 0.79
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)c1cc(NC2CCCCC2)ncn1
InChIKey: PKLFLJGKAZIGNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 3.01, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(NC2CCCCC2)ncn1
InChIKey: SEAUMXSNRHUTGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.35, ALogP 3.75, HBA 4, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3ncon3)s2)CC1
InChIKey: ZRYYXKBNSUWNBG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.39, ALogP 4.26, HBA 7, HBD 0, PSA 64.28, QED 0.66
Compound (SMILES): Cc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1
InChIKey: OYUCOYCEJWDVQK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.42, ALogP 4.57, HBA 7, HBD 0, PSA 64.28, QED 0.63
Compound (SMILES): OCc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1
InChIKey: AEDMQUAPBVOJNN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.42, ALogP 3.75, HBA 8, HBD 1, PSA 84.51, QED 0.67
Compound (SMILES): N#Cc1ccccc1/C=C\C(=O)N1CCC(N(Cc2ccc(F)cc2)Cc2ccccn2)C(F)C1
InChIKey: FTJYPFRYLYIRQA-RAXLEYEMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-NH2-induced calcium release by FLIPR assay
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 472.54, ALogP 4.75, HBA 4, HBD 0, PSA 60.23, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl
InChIKey: PVBCEWZVPUKFNT-FQEVSTJZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.48, ALogP 5.35, HBA 6, HBD 2, PSA 87.38, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1OCc1c(Cl)cccc1Cl
InChIKey: DUKXMVRXTBCVNH-FQEVSTJZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.47, ALogP 5.31, HBA 6, HBD 1, PSA 84.58, QED 0.45
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(N3CCOCC3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: OFKXOYWUQSXFMA-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 338.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.52, ALogP 2.99, HBA 4, HBD 1, PSA 68.88, QED 0.69
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccncc3)c(F)c2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: XOLPBWFHVUUEEH-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 442.49, ALogP 4.36, HBA 3, HBD 1, PSA 69.3, QED 0.51
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccncc3F)c(F)c2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: NXYIECURMPFRGT-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.48, ALogP 4.49, HBA 3, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccncc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: GWRLVYZGGWGQPU-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.49, ALogP 4.36, HBA 3, HBD 1, PSA 69.3, QED 0.51
Compound (SMILES): Cc1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cccc(F)c2)CC1
InChIKey: OJZMUURUHJEXLT-QHCPKHFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.58, ALogP 4.74, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCOC1)c1cccc(F)c1
InChIKey: BWYQRSQZYRIDBK-ZADQPKDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.58, ALogP 3.49, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccc(F)c1
InChIKey: JTQFRDFFRSPRHZ-AFXVXQJMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.56, ALogP 4.49, HBA 5, HBD 1, PSA 63.05, QED 0.64
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCOCC1)c1cccc(F)c1
InChIKey: JTGYBUPIVTYVRH-LIONHTAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.61, ALogP 3.88, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1cccc(F)c1
InChIKey: WRTWKGBENCFREY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.47, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)Cc1sc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIKey: VMNKSOGBAMTBBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.45, ALogP 6.32, HBA 4, HBD 1, PSA 53.43, QED 0.38
Compound (SMILES): COc1ccc(N(c2ccc(OC)cc2)c2nc(-c3cccc(F)c3)c(CC(=O)O)s2)cc1
InChIKey: YIOQGJGORVOHMD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.52, ALogP 6.06, HBA 6, HBD 1, PSA 71.89, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: VPQSNFVAMFFBOP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.56, ALogP 5.45, HBA 6, HBD 1, PSA 87.57, QED 0.38
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nncn34)CC2)C1
InChIKey: KXDBCLMIQPHIKC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 544.7, ALogP 3.72, HBA 8, HBD 0, PSA 75.44, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: AFTWAHVWWPISSD-BJTUFNSYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 539.67, ALogP 4.96, HBA 5, HBD 0, PSA 45.25, QED 0.52
Compound (SMILES): C[C@@H](Cc1ccc2ocnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: NVRFWMASOFUUJK-BJTUFNSYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.67, ALogP 5.37, HBA 5, HBD 0, PSA 52.82, QED 0.42
Compound (SMILES): C[C@@H](Cc1ccc2ncnn2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: KUHJMKMRUIRJSL-BJTUFNSYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.67, ALogP 4.27, HBA 6, HBD 0, PSA 56.98, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc2nccnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: ZUKSFLFVDPKYES-DAANFHMWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 547.69, ALogP 5.17, HBA 5, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): CCOc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1
InChIKey: MZEIROPEHDVJSM-DAANFHMWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.7, ALogP 5.02, HBA 5, HBD 0, PSA 48.91, QED 0.47
Compound (SMILES): CCNc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1
InChIKey: VHVPOXNMDWTTLR-DAANFHMWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.72, ALogP 5.06, HBA 5, HBD 1, PSA 51.71, QED 0.51
Compound (SMILES): CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12
InChIKey: DZIUGNUCYBEIEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.65, ALogP 3.96, HBA 7, HBD 1, PSA 73.71, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3c4n(c5ccccc35)CCN(C(N)=S)C4)C(=O)NC2=O)c2ccccc21
InChIKey: BTWNSUFXMWNHMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.54, ALogP 2.76, HBA 5, HBD 2, PSA 85.29, QED 0.36
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: NFORFOFNEPSMLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.42, ALogP 1.83, HBA 7, HBD 2, PSA 87.55, QED 0.77
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccccc2)cc1OC
InChIKey: HVHJKLWRVPZXHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 3.5 nM (pChEMBL 8.456000328063965)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccc(Cl)c2)cc1OC
InChIKey: WRVRILLWMRWPMC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.79, ALogP 2.66, HBA 6, HBD 2, PSA 84.31, QED 0.8
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N/Nc2ccc(Cl)cc2)cc1OC
InChIKey: UXJPKQXTZFNBHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 358.79, ALogP 2.66, HBA 6, HBD 2, PSA 84.31, QED 0.8
Compound (SMILES): COc1cccc(N/N=C2\C(=O)NN=C2c2ccc(OC)c(OC)c2)c1
InChIKey: SHLUZSIEQVFXNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.37, ALogP 2.01, HBA 7, HBD 2, PSA 93.54, QED 0.77
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(OC)cc2)cc1
InChIKey: ZBSSOQVNFFSCNF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.55, ALogP 4.23, HBA 8, HBD 1, PSA 79.42, QED 0.4
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccccc2OC)cc1
InChIKey: FKKPGORITVLHGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.55, ALogP 4.23, HBA 8, HBD 1, PSA 79.42, QED 0.4
Compound (SMILES): COc1ccc(O)c(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIKey: GCESJZLMYRIZML-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.52, ALogP 3.92, HBA 8, HBD 2, PSA 90.42, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cc(Cl)ccc1O)Nc1ccccc1-3
InChIKey: FDTWZLPGMILFEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.94, ALogP 4.57, HBA 7, HBD 2, PSA 81.19, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4)CC2)c2cc(Cl)ccc23)cc1
InChIKey: VALYTMWWWNYYHX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 533.06, ALogP 4.65, HBA 8, HBD 0, PSA 83.7, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4F)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: AGMXVSUUPCBRFP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 551.05, ALogP 4.85, HBA 8, HBD 0, PSA 83.7, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: CJPVCGKFHLRWHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 563.08, ALogP 4.72, HBA 9, HBD 0, PSA 92.93, QED 0.3
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2ccccc2Cl)c1
InChIKey: UPQPUHQJXSUQIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.31, ALogP 4.76, HBA 6, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1nncc2c1cnn2-c1cccc(F)c1
InChIKey: HYOOTYXNKQBNBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 402.43, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)c(NCCNC(=O)OC(C)(C)C)cc2N[C@@H](CC(C)C)C1=O
InChIKey: MDGWPGRJNUKNJC-SANMLTNESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.74, ALogP 6.04, HBA 5, HBD 3, PSA 82.7, QED 0.32
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)c(NCCN)cc2N[C@@H](CC(C)C)C1=O
InChIKey: MQDOGCPFOHAUKO-QHCPKHFHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by TR-FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.63, ALogP 4.47, HBA 4, HBD 3, PSA 70.39, QED 0.54
Compound (SMILES): CC(=O)NCCNc1cc2c(cc1CC(C)C)CN(CCC(C)C)C(=O)[C@H](CC(C)C)N2
InChIKey: KPNHVUNTPOUMSU-VWLOTQADSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.66, ALogP 4.65, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CC(C)=Cc1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIKey: VELGTNXAZBFHRD-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.54, ALogP 4.91, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KMTLDHCLGFVLKS-HISZMDJWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activation after 16 to 18 hrs by GAL4-dependent luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 547.78, ALogP 5.75, HBA 4, HBD 3, PSA 81, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Nc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: GBTTZGWAWLULIV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.9, ALogP 4.24, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: JLEJUISXFAAYMY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.34, ALogP 4.38, HBA 5, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(=O)c2ccc(Cl)cc2)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: BALBNZIEZPXHTF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.89, ALogP 3.73, HBA 5, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: XDNBAFMOGNLWMC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.88, ALogP 4.16, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C
InChIKey: XXLRZXFIYXHDKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 524.68, ALogP 6.15, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(Cc4ccccc4)c3C)CC2)c1C
InChIKey: CTOTVDSIFQCUNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 520.72, ALogP 6.07, HBA 4, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(CC4CCCCC4)c3C)CC2)c1C
InChIKey: IXUUTRACMVUZJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 526.77, ALogP 6.6, HBA 4, HBD 1, PSA 40.51, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
InChIKey: YNYFNLRRFKDLRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.4, ALogP 3.48, HBA 5, HBD 2, PSA 76.14, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
InChIKey: OSXWBQNYKRPINE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 389.48, ALogP 2.85, HBA 6, HBD 3, PSA 113.08, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
InChIKey: OZENGBYVOMOPLR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.43, ALogP 3.43, HBA 5, HBD 3, PSA 96.01, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
InChIKey: LJJNUBSNBNTKCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.45, ALogP 2.12, HBA 6, HBD 3, PSA 127.07, QED 0.73
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIKey: UUZYCNGFSOOOSO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.48, ALogP 2.43, HBA 6, HBD 3, PSA 127.07, QED 0.72
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O)C1
InChIKey: IPYXWSIBCVUPBE-HOFKKMOUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.57, ALogP 8.63, HBA 2, HBD 1, PSA 33.12, QED 0.35
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIKey: HNPNOKPKJPAVPV-NVQXNPDNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.54, ALogP 8.24, HBA 2, HBD 1, PSA 33.12, QED 0.37
Compound (SMILES): CCc1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIKey: IPHVISNFTJFEIE-FQEVSTJZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.53, ALogP 6.56, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCCc1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2
InChIKey: MGJOFBAKSYLRPT-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.56, ALogP 7.09, HBA 3, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)cn1
InChIKey: ZZTZDQWPNDXJLO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.23, ALogP 3.38, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): Cn1cc(-c2cnc(N)c(OCc3c(Cl)cccc3Cl)n2)cn1
InChIKey: OXYPWCALLJFVRS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.21, ALogP 3.35, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): Cn1cc(-c2cnc(N)c(OCc3ccccc3Cl)n2)cn1
InChIKey: VIYHCEDCTJSRBM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.76, ALogP 2.69, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1ccc(COc2ccc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1
InChIKey: PBZWVVJQSVNNDB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.5, ALogP 3.63, HBA 9, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): COc1ccc(COc2cnc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1
InChIKey: FYNJLBSSIPLISK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 448.48, ALogP 3.03, HBA 10, HBD 1, PSA 119.43, QED 0.41
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)[C@@H]2N3C)cc1
InChIKey: UDQQSHSNCLNDHJ-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.6, ALogP 6.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: UNNLLMSJDOVFCG-SMCANUKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.66, ALogP 6.79, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(F)c1
InChIKey: IYPBMBFFXYLGOM-LIONHTAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.61, ALogP 5.28, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PRBXNWSQINCCHE-YKKXUYLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 760.94, ALogP 2.91, HBA 8, HBD 6, PSA 191.32, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: RADODKJLZRLHCQ-IWWWZYECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 875.04, ALogP 1.14, HBA 10, HBD 8, PSA 249.52, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCCNC(=O)CN2Cc3[nH]c4ccccc4c3C[C@@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: AKDUVEMSLCHVHO-XCIZVNRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 138.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 953.11, ALogP 2.11, HBA 10, HBD 10, PSA 281.1, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCCNC(=O)CN2Cc3[nH]c4ccccc4c3C[C@H](NC(=O)[C@H](Cc3c(C)cc(O)cc3C)N(C)C)C2=O)C1=O)N(C)C
InChIKey: ZHNDXKIUBKYIAF-UZYAJYSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 343.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1009.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccc(CNC(=O)CN3Cc4[nH]c5ccccc5c4C[C@@H](NC(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C3=O)cc2)C1=O
InChIKey: SKAMLVAKVPPZCM-MYIKROSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 176.9 nM (pChEMBL 6.75)
Descriptors: MW 1029.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC/C=C/CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QUUTWUNCRLZYFR-WDNYOLFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 815.03, ALogP 4.25, HBA 8, HBD 6, PSA 191.32, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN(CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BBPYIFGRDIJHBN-DIGKZBRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1197.49