lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CNC(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: ALBLPWJXHPQGKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CNC(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: ACNLECJOXSDIBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.42, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: LQBSSRMCYDZQLJ-WDOXRSBNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from human GLP1 receptor expressed in BHK cells after 2 hrs in presence of 2% human serum albumin
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3397.76
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YSOWRGMLMZQSBX-AVUIYAGVSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human recombinant mGlu1 receptor expressed in AV12 cells assessed as inhibition of glutamate-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): Cc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: ZBBCOPQWFRZNNR-YZKWPGIPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 298.32, ALogP -0.29, HBA 6, HBD 4, PSA 142.19, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HHUBIRLCPJRLDB-UESLGPDASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 352.29, ALogP 0.42, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HQTAUDRHEUIJTC-JVIRPSFQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.3, ALogP 0.34, HBA 6, HBD 4, PSA 142.19, QED 0.6
Compound (SMILES): Nc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: PZICKINIOPPAGP-UESLGPDASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 299.31, ALogP -1.02, HBA 7, HBD 5, PSA 168.21, QED 0.47
Compound (SMILES): CC(C)c1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: INNYBEXRWKVEPM-VJVNAPCNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.38, ALogP 0.52, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2c[nH]nn2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RXZDXHKRDHZRKP-NVPUNQSHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YSOWRGMLMZQSBX-LWEFNAMFSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): Cc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: ZBBCOPQWFRZNNR-QIMCWZKGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.32, ALogP -0.29, HBA 6, HBD 4, PSA 142.19, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc(C(F)(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HHUBIRLCPJRLDB-CWOZVJDESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.29, ALogP 0.42, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc(C(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HQTAUDRHEUIJTC-CUQKDWFASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.3, ALogP 0.34, HBA 6, HBD 4, PSA 142.19, QED 0.6
Compound (SMILES): Nc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: PZICKINIOPPAGP-CWOZVJDESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 299.31, ALogP -1.02, HBA 7, HBD 5, PSA 168.21, QED 0.47
Compound (SMILES): CC(C)c1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: INNYBEXRWKVEPM-JIUQRFSRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.38, ALogP 0.52, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2c[nH]nn2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RXZDXHKRDHZRKP-JMMKUHNISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): CSc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: QMRCPJWGPKSHGQ-OQLLNIDSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to N-terminal His-tagged recombinant human CDK2 (1 to 298 amino acid residues) expressed in Escherichia coli BL21 assessed as inhibition of interaction with cyclin A3 by measuring 250 uM HHASPRK phosphorylation by ADP-Glo Max assay in presence of 375 uM ATP
Measurement: IC50 = 78330 nM (pChEMBL 4.110000133514404)
Descriptors: MW 288.33, ALogP 3.77, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)C(Cc1cccs1)NC(=O)CNC(=O)C1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RNRZOTCBHVPTGT-NWFAGNJCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1712.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: OMESVDBNRCNVHD-SWDQWLEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1817.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)C(Cc1cccs1)NC(=O)CNC(=O)C1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NVXLMOYGLXOHMT-ZYXOGHOBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1859.19
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: PSFLEBIVFDMOMW-IFIDKLSVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1743.03
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: VUTMTCZWCNZJDF-CSAFMWLCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1814.11
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: CSTGUTHRWDDJIU-LCPAYAAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1884.25
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: RDOGUTSAFQWWKB-IEVFQRNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1829.13
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)C(=O)NCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: ZEUWFZHBEWVEMC-JEVZNQIMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1900.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCC(=O)NCC(N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: OJWZVPUNAMKNKB-GYSQCMLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1970.34
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: GRBZWBWIEMMTTK-YMDRHFLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1716.01
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1csc(CO)n1)c(=O)n2C
InChIKey: WAJMUAXEJMKCTN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.51, ALogP -0.67, HBA 11, HBD 2, PSA 110.21, QED 0.52
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: XTKKBNBCZVXQHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 0.63, HBA 10, HBD 1, PSA 102.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCN3CCC[C@H]3C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: YOIDGLSHFQOOPQ-IBGZPJMESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.59, ALogP 1.5, HBA 10, HBD 0, PSA 94.08, QED 0.39
Compound (SMILES): CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: KWLBGSBYPMLKSV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.54, ALogP 2.21, HBA 9, HBD 0, PSA 90.84, QED 0.44
Compound (SMILES): CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: HAGSIEOHWJJRAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 1.62, HBA 9, HBD 0, PSA 96.83, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](NC(C)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: KWOITPIVEAFNPU-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.59, ALogP 1.32, HBA 10, HBD 1, PSA 119.94, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: DSWAGYWVBOPCRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.51, ALogP 0.16, HBA 10, HBD 1, PSA 119.94, QED 0.42
Compound (SMILES): CC#CCn1c(N2CC(=O)N[C@H](CO)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: QQSHPPSZQGKKKZ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.54, ALogP -0.48, HBA 11, HBD 2, PSA 140.17, QED 0.35
Compound (SMILES): CC#CCn1c(NCC(N)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: RZPCHLODCYWHHR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.47, ALogP 0.12, HBA 10, HBD 2, PSA 142.72, QED 0.4
Compound (SMILES): CC#CCn1c(NCCNC(C)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: OVDBWDKZXAHLQC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 0.77, HBA 10, HBD 2, PSA 128.73, QED 0.3
Compound (SMILES): CC#CCn1c(NCCNC(=O)c2ccncc2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: PDABINUKHOPLSW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.58, ALogP 1.46, HBA 11, HBD 2, PSA 141.62, QED 0.22
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C
InChIKey: VRTOOOCTSFPNKK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.5, ALogP 0.32, HBA 10, HBD 1, PSA 102.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C
InChIKey: ICGAEPJGOWMJHL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 0.33, HBA 11, HBD 1, PSA 112.1, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C
InChIKey: MPCZXSZLJFPPNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.51, ALogP 0.93, HBA 9, HBD 1, PSA 89.98, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3c1)c(=O)n2C
InChIKey: QGJYYEJQQULMQW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 1.53, HBA 8, HBD 1, PSA 77.09, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: DBTOZHJCIOAMKU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 0.38, HBA 8, HBD 1, PSA 77.09, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C
InChIKey: GYXICOZOUBFEBB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.47, ALogP 0.25, HBA 9, HBD 1, PSA 100.88, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3C#N)cc1)c(=O)n2C
InChIKey: XWOWMFUROHFPDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.57, ALogP 1.92, HBA 9, HBD 1, PSA 100.88, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C
InChIKey: ZCFQBRPVMCXOFB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.54, ALogP 0.27, HBA 11, HBD 1, PSA 107.8, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2C
InChIKey: LLSLOKCHFHZSMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 0.56, HBA 10, HBD 1, PSA 94.91, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cncn3)cc1)c(=O)n2C
InChIKey: QTRAUDRYPUKVTJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.51, ALogP -0.04, HBA 11, HBD 1, PSA 107.8, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIKey: CLMMUIFTZCNAEV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C
InChIKey: HWLNXHIHLSWJCY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C
InChIKey: LYEMLBYRHZUXMO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)C)c(=O)n2C
InChIKey: KVIAOWZGZUXQTJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 0.43, HBA 8, HBD 1, PSA 91.08, QED 0.8
Compound (SMILES): Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RPESRISFHLQVAU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP -2.1, HBA 7, HBD 2, PSA 105.02, QED 0.62
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: XAZRCYKGPXDOLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.32, ALogP -1.62, HBA 7, HBD 2, PSA 105.02, QED 0.65
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3C)n(C)c2=O)nc2ccccc12
InChIKey: RWMKXTVJZREUEY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.46, ALogP -0.63, HBA 11, HBD 1, PSA 129.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C
InChIKey: SHWBAHDKEFNAPF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.51, ALogP -0.14, HBA 11, HBD 1, PSA 129.17, QED 0.38
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3CCC=C(C)C)n(C)c2=O)nc2ccccc12
InChIKey: PKFCGTNFRJEGRX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.58, ALogP 1.19, HBA 11, HBD 1, PSA 129.17, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(NC(=O)C(Cc1cccs1)NC(=O)CNC(=O)C1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: GLCUFXNETSDYGZ-GLWFYTBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opiod receptor
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1742.05
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: QURWXBZNHXJZBE-IWNHXQLTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity to B2R in guinea pig ileum membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1304.55
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnoc1C
InChIKey: XQGUIRKPWAXDLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin) after 40 mins by scintillation counting analysis
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1
InChIKey: BKPCQXGBKRAJDW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Binding affinity to ERCC1-XPF (unknown origin) by SPR assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.18, ALogP 3.26, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: URSQNPPONHUJDL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.71, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Nc1nc2cc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)ccc2[nH]1
InChIKey: NLTQZTZBFNPMDH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of full length human Nav1.1 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -40 mV by automated voltage clamp analysis
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 534.96, ALogP 5.19, HBA 8, HBD 3, PSA 135.88, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: JVPKVUZEGMOKEC-FMSJUDGMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat NaV1.7 channel by two-electrode voltage-clamp method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1885.18
Compound (SMILES): N#Cc1cnn2c(=O)cc(Cc3ccccc3)[nH]c12
InChIKey: RAGSEECOXCGMEQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.26, ALogP 1.49, HBA 4, HBD 1, PSA 73.95, QED 0.75
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: BRHZBRCRKPOREU-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.22, ALogP 0.93, HBA 5, HBD 2, PSA 92.28, QED 0.77
Compound (SMILES): CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: MAOSMWFVKCTXKC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Binding affinity to ERCC1-XPF (unknown origin) by SPR assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.27, ALogP 0.56, HBA 5, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F
InChIKey: FVZFZUZUHQAGGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 446.45, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F
InChIKey: GSOBXIVEUTZFSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl
InChIKey: LKFZKPRWHFURRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 444.92, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(O)c1cn2cnnc2nc1O
InChIKey: XUWOCPJRQIPGIJ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 180.12, ALogP -0.47, HBA 6, HBD 2, PSA 100.61, QED 0.61
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NUFBSNVYZRUJSW-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.6, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON([C@H](CCNS(C)(=O)=O)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KUDQLMASLRCXLF-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.58, ALogP 1.5, HBA 7, HBD 3, PSA 142.11, QED 0.32
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QHHHTEGVVKPDKH-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 449.53, ALogP 2.08, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)Cc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NJZUERVIVLYZMO-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 525.63, ALogP 3.31, HBA 6, HBD 3, PSA 125.04, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIKey: UJKKQEHHLXCTJE-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.56, ALogP 2.09, HBA 7, HBD 3, PSA 134.27, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(=O)Cc3ccccc3)C(=O)NO)cc2)cc1
InChIKey: WVPKYEATTXWJLC-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 555.65, ALogP 3.32, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccccc1
InChIKey: RAYJCTCOKFKWEF-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.43, ALogP 0.42, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WQCXDERWRJMJQA-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 567.62, ALogP 3.25, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)c1ccccc1
InChIKey: HWRPIPZSOBLKRE-YUYOIQRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 844.07, ALogP 4.46, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IYOSRBUHFCAZEI-YUYOIQRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 844.07, ALogP 4.25, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UGWNTLZVLZDQMG-YSROBQEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 830.04, ALogP 4.21, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: ZDSCNXMYLDWNIC-KYOPYDKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 901.12, ALogP 3.72, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: RKFZVNUOHJTUPP-FYFZTIDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 929.18, ALogP 4.33, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3)nn21
InChIKey: QBUOECJLFIDNSJ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.38, ALogP 3.82, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3F)nn21
InChIKey: FQOLWDPAUKSMQI-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(F)c3)nn21
InChIKey: XNPZDDKYIFICGX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3)nn21
InChIKey: QJSMXSGBRGRDPQ-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3F)nn21
InChIKey: GXQRNXDPTQTNGB-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: JWASULNSAUODII-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: HYYRIYHTCGCJAV-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3Cl)nn21
InChIKey: MFXBAYYVDUZZGK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cc3)nn21
InChIKey: BLLHYNOHSXJZLV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67