lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(CO)c1)Nc1cccc2ccc(O)cc12
InChIKey: CCXXSCKGDKOFJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.34, ALogP 3.68, HBA 3, HBD 4, PSA 81.59, QED 0.6
Compound (SMILES): CC(O)c1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: ROPUPEBCTFSKMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.36, ALogP 4.24, HBA 3, HBD 4, PSA 81.59, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cccc2ccc(O)cc12
InChIKey: HESPAXPTHYPSLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.32, ALogP 3.89, HBA 3, HBD 4, PSA 98.66, QED 0.59
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: SCMPVDVELFUZGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: OPWUNYFLYSZYMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: SDIOEEPCYSUHDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: HYPVVYCUIRGGJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: SALIMPNYBBNRBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.2, ALogP 5.5, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIKey: VPVNIJZYNPZHMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: RIOIOAYAPNNFPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: NXGUFBJYGOURBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): CN1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1=O
InChIKey: HVCQUPVDWXSIMZ-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 329.32, ALogP 0.66, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCN(c2ccccn2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: DEKVMSVJMXIJNF-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.38, ALogP 1.63, HBA 4, HBD 1, PSA 79.53, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: CJXBVMKCBWMPFE-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 481.52, ALogP 3.9, HBA 3, HBD 1, PSA 66.64, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cn2nnc3ccccc32)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: CUNRIPAQGSEDEQ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.43, ALogP 1.44, HBA 6, HBD 1, PSA 97.35, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCN(CCN2CCOCC2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: ZQKSWJKBDAUHHU-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.46, ALogP 0.37, HBA 5, HBD 1, PSA 79.11, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: NZYAICYOZPCDLX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.42, ALogP 2.23, HBA 3, HBD 1, PSA 66.64, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: AZJJLYUYRBMKND-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.42, ALogP 2.14, HBA 5, HBD 1, PSA 109.78, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: UUWOGLMRCAJHFI-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 450.42, ALogP 2.14, HBA 5, HBD 1, PSA 109.78, QED 0.39
Compound (SMILES): N#Cc1ccccc1CN1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1=O
InChIKey: BQLQJJYOUIPPNQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.43, ALogP 2.11, HBA 4, HBD 1, PSA 90.43, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: QPGJCMYUVMYTIH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 473.42, ALogP 3.25, HBA 3, HBD 1, PSA 66.64, QED 0.52
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)cc1
InChIKey: LXVPJYSIIBMSOY-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.47, ALogP 2.8, HBA 3, HBD 1, PSA 66.64, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)cc1
InChIKey: KNQGJTLFPWWGEW-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.45, ALogP 2.24, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: NDXWIKOTNHQVIG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.41, ALogP 2.37, HBA 3, HBD 1, PSA 66.64, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc(I)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: OYAKJXLTZHTRTJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 531.32, ALogP 2.84, HBA 3, HBD 1, PSA 66.64, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2cccc(Cl)c2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: FZGGGJCVZQOMGS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.87, ALogP 2.89, HBA 3, HBD 1, PSA 66.64, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: IPJNTMRIXXBAIG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.87, ALogP 2.89, HBA 3, HBD 1, PSA 66.64, QED 0.7
Compound (SMILES): COc1cc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])cc1OC
InChIKey: ZPBOYWABSQPHMH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 510.47, ALogP 2.16, HBA 7, HBD 1, PSA 128.24, QED 0.31
Compound (SMILES): N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CO)Cc1cc(F)c(F)cc1F
InChIKey: ODSSBZWIDFBSSV-NOZJJQNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.32, ALogP -0.32, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): COC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WHTXKYSPHZDQKQ-QMTHXVAHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 359.35, ALogP 0.34, HBA 4, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): CCOC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UCHZSEWTMHMOTL-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 373.38, ALogP 0.73, HBA 4, HBD 2, PSA 84.66, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCNC(=O)[C@H]1COC1CCCC1)Cc1cc(F)c(F)cc1F
InChIKey: AKVGPVSDFURZKX-FZKQIMNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 413.44, ALogP 1.65, HBA 4, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): CC(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UNMSUDXXSSQFQK-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.4, ALogP 1.12, HBA 4, HBD 2, PSA 84.66, QED 0.69
Compound (SMILES): CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LCDDAGSJHKEABN-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 401.43, ALogP 1.51, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): CCN(C)C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ALUVOKDKZXZDMM-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.42, ALogP 0.64, HBA 4, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): CCN(CC)C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: MMUOIYIFYYHXAR-CXAGYDPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.45, ALogP 1.03, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CN1CCOCC1)Cc1cc(F)c(F)cc1F
InChIKey: IDSXRFKNAHVHRL-CXAGYDPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.43, ALogP 0.02, HBA 5, HBD 2, PSA 87.9, QED 0.64
Compound (SMILES): CC(C)(C)SC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HZSCESFYCFULOF-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.5, ALogP 2.22, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: QWJOPXDAQCDRRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.28, ALogP 5.58, HBA 3, HBD 2, PSA 68.26, QED 0.61
Compound (SMILES): CC(=O)OCc1cc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: LAMALDFRIXECQV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.3, ALogP 6.19, HBA 4, HBD 1, PSA 68.54, QED 0.49
Compound (SMILES): CN(c1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: VEJUJYWYFTTZCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.42, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): CN(c1ccccc1)C(c1ccc(Cl)cc1)c1cn(C)c2ccccc12
InChIKey: KQPWPJQDWZIGMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 360.89, ALogP 6.06, HBA 2, HBD 0, PSA 8.17, QED 0.43
Compound (SMILES): Cc1ccc(C(c2cn(C)c3ccccc23)N(C)c2ccccc2)cc1
InChIKey: VBNLLIFEKNSRFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 340.47, ALogP 5.71, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): CN(c1ccccc1)C(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIKey: SEIMEJUTESNORB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 357.41, ALogP 5.3, HBA 3, HBD 1, PSA 62.17, QED 0.39
Compound (SMILES): CN(c1ccccc1)C(c1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIKey: ZAFGNVHBNMBOAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 391.31, ALogP 6.16, HBA 1, HBD 1, PSA 19.03, QED 0.44
Compound (SMILES): COc1ccc(C(c2c[nH]c3ccc(OC)cc23)N(C)c2ccccc2)cc1
InChIKey: IKZGFXSFCCKNRO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 5.41, HBA 3, HBD 1, PSA 37.49, QED 0.49
Compound (SMILES): COc1ccc2[nH]cc(C(c3ccc(Cl)cc3)N(C)c3ccccc3)c2c1
InChIKey: DDJJTFBBMURVJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src using AEEEIYGEFEAKKKK substrate by fluorescence intensity assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 376.89, ALogP 6.06, HBA 2, HBD 1, PSA 28.26, QED 0.46
Compound (SMILES): CC(=O)NCCc1csc2ccc(F)cc12
InChIKey: BGEUHXQJMMIBOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 237.3, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QDUMTUZTHHQTAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.45, ALogP 5.01, HBA 3, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YSLKHVWOBDFWHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 5.4, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12)C1CCC1
InChIKey: HOEKPTBRWZYWIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.52, ALogP 5.79, HBA 3, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YYDDDHFJIVHFDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.35, ALogP 5.38, HBA 3, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): O=C(CCCCl)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: PJLJVZOATUOTRK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.95, ALogP 6.01, HBA 3, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C=CC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QZECYQKLIBFHGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.47, ALogP 5.18, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): C=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QURSEHRPLOXNGN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.49, ALogP 5.57, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc2ccc(O)cc12
InChIKey: HTBNCNCEGXQGKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.78, ALogP 5.89, HBA 2, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): O=C(Cc1cccc2ccc(O)cc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: STNILISHSOEFAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.76, ALogP 5.4, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): N#C/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: LMRZGJYVONPAJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.78, ALogP 5.58, HBA 3, HBD 3, PSA 80.44, QED 0.3
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1cccc2ccc(O)cc12
InChIKey: LFKSODOCGVFLRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.31, ALogP 3.87, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCc2ccc(O)cc21
InChIKey: OCTZUVJXHMADFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.79, ALogP 5.26, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1cccc(F)c1
InChIKey: BNDDYOAVOXATGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.27, ALogP 2.85, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): COc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: SURSCLPEBXFDGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.78, ALogP 6.16, HBA 2, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)ccc2ccc(O)cc12
InChIKey: OTBWGGGWPKILAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 415.2, ALogP 6.52, HBA 2, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)c(Cl)cc2ccc(O)cc12
InChIKey: RIISTRRKNKGBFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.64, ALogP 7.17, HBA 2, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)c(Br)cc2ccc(O)cc12
InChIKey: MKLKONQVBZEDAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 494.09, ALogP 7.28, HBA 2, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Br)c(Br)cc2ccc(O)cc12
InChIKey: BNMSZBXOWFIYPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.54, ALogP 7.39, HBA 2, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: WVNGKXQNDMJTSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 236.27, ALogP 1.84, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: VLHBXYLYULVLGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 264.33, ALogP 2.62, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2ccccn2)nc1
InChIKey: LVJZZIOJQWCCQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 291.35, ALogP 2.55, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2cccnc2)nc1
InChIKey: YYCJVMDCFGFZEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 2.55, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: BSIQTYGSKNJGGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 262.31, ALogP 2.11, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C)C2=O
InChIKey: LTBIKYYCYMXUCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 276.34, ALogP 2.42, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C)C3=O)c1
InChIKey: SWFCJKHDIXMXHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 276.34, ALogP 2.42, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C)C3=O)cc1
InChIKey: HLTKIIWHBYCWHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.34, ALogP 2.42, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3Cl)ccc2C1=O
InChIKey: MKOHNZFXFNTIQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.76, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CN1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIKey: UUAPOCHYLSFNHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.76, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CN1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O
InChIKey: YRSOFPUWHPWSCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 296.76, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C)C3=O)c1
InChIKey: SUNLPMUQEHZMDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.34, ALogP 2.12, HBA 3, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CN1CCc2nc(C#Cc3ccccn3)ccc2C1=O
InChIKey: XAFARXNNTARHCK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 263.3, ALogP 1.5, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CN1CCc2nc(C#Cc3cccnc3)ccc2C1=O
InChIKey: DUMRXYLBLMCHLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 27380 nM (pChEMBL 4.559999942779541)
Descriptors: MW 263.3, ALogP 1.5, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CN1CCc2nc(C#Cc3cccs3)ccc2C1=O
InChIKey: AJDOCVSDQVAAMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.34, ALogP 2.17, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: YRCLAUUHWJIBCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.37, ALogP 2.89, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C(C)C)C2=O
InChIKey: FGRFCTWFJTXHPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 304.39, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1
InChIKey: PSRTXASOFPZFKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.39, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)cc1
InChIKey: MMKQYBCZVCYEFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 20180 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.39, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccccc3Cl)ccc2C1=O
InChIKey: AVIICAXRUXSBKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 5680 nM (pChEMBL 5.25)
Descriptors: MW 324.81, ALogP 3.54, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIKey: SXXDXKRJLWPSJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 324.81, ALogP 3.54, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O
InChIKey: UUAXAWBUWCTZMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 27140 nM (pChEMBL 4.570000171661377)
Descriptors: MW 324.81, ALogP 3.54, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1
InChIKey: YMWZFVRRHGUOLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 320.39, ALogP 2.9, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccccn3)ccc2C1=O
InChIKey: LLSVDDXZJBMZCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 291.35, ALogP 2.28, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3cccnc3)ccc2C1=O
InChIKey: RFRAFEHVVKZSNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 291.35, ALogP 2.28, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3cccs3)ccc2C1=O
InChIKey: RFXRCZZBJCMZPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 296.4, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)nc2CCN1C1CCCC1
InChIKey: ZDQYIJNPNXCKRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.4, ALogP 3.42, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C1CCCC1)C2=O
InChIKey: JJBICBPVIBACLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 330.43, ALogP 3.73, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCC2)C3=O)c1
InChIKey: CJPLQFUECHKONH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.43, ALogP 3.73, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C2CCCC2)C3=O)cc1
InChIKey: KYVYXWVSPNUWJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 330.43, ALogP 3.73, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3Cl)nc2CCN1C1CCCC1
InChIKey: SATFZFCGZXSJAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 350.85, ALogP 4.08, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C1c2ccc(C#Cc3cccc(Cl)c3)nc2CCN1C1CCCC1
InChIKey: UDEPNGDKRHIBAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.85, ALogP 4.08, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C1c2ccc(C#Cc3ccc(Cl)cc3)nc2CCN1C1CCCC1
InChIKey: GLULGXMHQKVTOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 350.85, ALogP 4.08, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCC2)C3=O)c1
InChIKey: NQNAPHMOEHXZOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 346.43, ALogP 3.43, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): O=C1c2ccc(C#Cc3ccccn3)nc2CCN1C1CCCC1
InChIKey: ZHGYUSRDOIJALS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 317.39, ALogP 2.82, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3cccnc3)nc2CCN1C1CCCC1
InChIKey: WQROOHPBJORXDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 317.39, ALogP 2.82, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3cccs3)nc2CCN1C1CCCC1
InChIKey: SICBNSXYDXXPGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.43, ALogP 3.48, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)nc2CCN1C1CCCCC1
InChIKey: LDQXQPQDTOJKSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 330.43, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C1CCCCC1)C2=O
InChIKey: LQHQZZAONQQOGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 344.46, ALogP 4.12, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)c1
InChIKey: KORVUNQHKXCGEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 344.46, ALogP 4.12, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)cc1
InChIKey: QTALUAWSOSSAIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 27150 nM (pChEMBL 4.570000171661377)
Descriptors: MW 344.46, ALogP 4.12, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3Cl)nc2CCN1C1CCCCC1
InChIKey: DAIGYVORYSPSKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.88, ALogP 4.47, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1c2ccc(C#Cc3cccc(Cl)c3)nc2CCN1C1CCCCC1
InChIKey: WGGMOSPDSFAIDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.88, ALogP 4.47, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1c2ccc(C#Cc3ccc(Cl)cc3)nc2CCN1C1CCCCC1
InChIKey: PRJVXFRTVSKMMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.88, ALogP 4.47, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)c1
InChIKey: VCMVTEWSYZCDCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 23150 nM (pChEMBL 4.630000114440918)
Descriptors: MW 360.46, ALogP 3.82, HBA 3, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3ccccn3)nc2CCN1C1CCCCC1
InChIKey: PWPAPLLPWDVVQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.09, QED 0.75