lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13
InChIKey: MFCKRIRSBAZCHR-WBHUJUFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.47, ALogP 3.57, HBA 4, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: HOQOWBZOEYYDGE-JNAXZKDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.51, ALogP 4.3, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1C[C@@H]1CCCO1
InChIKey: NSXJCOLJLZPHDA-MMQADKFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 383.56, ALogP 4.12, HBA 5, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: NQUGQFFOHDQSRF-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 367.56, ALogP 4.81, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: FRDUPITUKOIMGG-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.151 nM (pChEMBL 9.819999694824219)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): FC(F)(F)CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: TWQQFRJQSQBQAP-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 435.56, ALogP 5.74, HBA 4, HBD 1, PSA 28.16, QED 0.66
Compound (SMILES): CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: MFIHHVASXXTULF-SNYIIPAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.62, ALogP 5.59, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: JBJLFOBTINKHCK-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.57, ALogP 4.72, HBA 4, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIKey: GDHHTYKFZFDQPE-YEEURNOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.63, ALogP 6.51, HBA 4, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): c1ccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIKey: AWCPMZHAUCJKHX-UTOLSJPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.66, ALogP 6.38, HBA 4, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): COc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIKey: OSVAZEJQBRMPNR-SCWLSEGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 473.69, ALogP 6.39, HBA 5, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Oc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIKey: LBJQLPJWKUBKAZ-UTOLSJPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.66, ALogP 6.08, HBA 5, HBD 2, PSA 48.39, QED 0.49
Compound (SMILES): CCNC(=S)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: BRUZEIBVPXFMPA-WPSZSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.68, ALogP 5.07, HBA 4, HBD 2, PSA 40.19, QED 0.65
Compound (SMILES): c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)nc1
InChIKey: IAKCLNPXVSMCSV-IATMXGELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.62, ALogP 5.9, HBA 5, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): c1c2c(cc3sc(NN4CCNCC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: MKELRIOLGAXSOQ-UWUFEASWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.66, ALogP 4, HBA 6, HBD 2, PSA 43.43, QED 0.76
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: HXDNLAHUQMGSAY-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 381.59, ALogP 4.83, HBA 4, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CC(=O)N(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GBATZJZSCXUUHJ-SNYIIPAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 409.6, ALogP 4.75, HBA 4, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: IIQBOCVWMALJKQ-UWUFEASWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.63, ALogP 5.14, HBA 4, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: ILPMYMMZQJHRNR-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: GNOWSJYOGJOBFL-SNYIIPAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 395.62, ALogP 5.59, HBA 4, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: YGQWFAZFHVPQCH-RRMPHLOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 373.54, ALogP 4.76, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: OXJYWXHMIBOPRA-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 401.55, ALogP 4.67, HBA 4, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: LOHZCUIHMWMCRJ-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 387.57, ALogP 5.15, HBA 4, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: QXVVBMMIVRLWQN-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 401.6, ALogP 5.54, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: ITTKSQDJXLDVIA-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.57, ALogP 4.78, HBA 4, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: YHKUMVXEUWUPKX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 expressed in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 expressed in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: CUSGJPDCMHXABC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 414.46, ALogP 2.9, HBA 8, HBD 0, PSA 95.9, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccnc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: RTMVSNWOSRCPQS-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 472.03, ALogP 7.15, HBA 4, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(=O)[nH]c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: WILGRAFEWBXING-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 488.03, ALogP 6.44, HBA 4, HBD 2, PSA 67.01, QED 0.33
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(N)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: YSWXCSZXSAXHDX-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 487.05, ALogP 6.73, HBA 5, HBD 2, PSA 73.06, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cc(C)cc(C)c4)cnc3cc2Cl)cn1
InChIKey: DJYFUVCIZAKTJT-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 502.06, ALogP 7.15, HBA 5, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(Cl)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: QCWLANQJEJNBMW-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 506.48, ALogP 7.8, HBA 4, HBD 1, PSA 47.04, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(F)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: ONAXVGKTABLQEW-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 490.02, ALogP 7.28, HBA 4, HBD 1, PSA 47.04, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccncc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: KXIDRPHEXRTZHO-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 472.03, ALogP 7.15, HBA 4, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(O)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: CSXILXCBKRUJQO-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 487.04, ALogP 7.46, HBA 4, HBD 2, PSA 54.38, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: WTUMVOSOUJOOEJ-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 487.04, ALogP 7.46, HBA 4, HBD 2, PSA 54.38, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(CO)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: OWRSMOOCLOGSNK-RUZDIDTESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 501.07, ALogP 7.24, HBA 4, HBD 2, PSA 54.38, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C(N)=O)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: YCXJWROMAAKJOE-XMMPIXPASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 514.07, ALogP 6.85, HBA 4, HBD 2, PSA 77.24, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: VHCXIXPPJNYKTE-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 475.04, ALogP 6.48, HBA 5, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: VHCXIXPPJNYKTE-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.04, ALogP 6.48, HBA 5, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCCCN)c1
InChIKey: UDERHFYYVOINTD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 459.98, ALogP 5.67, HBA 4, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): Cn1cc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cccc(CO)c4)cnc3cc2Cl)cn1
InChIKey: VQEDLQGAGVLAFF-OAQYLSRUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 477.01, ALogP 5.36, HBA 6, HBD 2, PSA 72.2, QED 0.38
Compound (SMILES): OCc1cccc(-c2ccc3ncc(-c4cccc(CO)c4)c(OCC[C@H]4CCCCN4)c3c2)c1
InChIKey: OOTRQDZCGATELV-AREMUKBSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 468.6, ALogP 5.46, HBA 5, HBD 3, PSA 74.61, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2c(OCCC3CCCCN3)c3cc(-c4ccncn4)c(Cl)cc3[nH]c2=O)c1
InChIKey: YAWOHPIYLYGVRK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.02, ALogP 5.83, HBA 5, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2c(OCC[C@H]3CCCCN3)c3cc(-c4ccc(F)cc4)c(Cl)cc3[nH]c2=O)c1
InChIKey: HYLHWMBYNMHMIZ-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.03, ALogP 7.18, HBA 3, HBD 2, PSA 54.12, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: BMJFEESLJOXGMQ-OAQYLSRUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.05, ALogP 6.13, HBA 6, HBD 2, PSA 89.03, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C2=C(OCCC3CCCCN3)c3cc(-c4ccc(Cl)cc4)c(Cl)cc3NC2)c1
InChIKey: YWHXYUQIWYAANP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 507.51, ALogP 8.12, HBA 3, HBD 2, PSA 33.29, QED 0.35
Compound (SMILES): Cc1cc(C)cc(C2=C(OCCC3CCCCN3)c3cc(-c4ccccc4)c(Cl)cc3NC2)c1
InChIKey: MRYYDCIBVWPZNW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 473.06, ALogP 7.47, HBA 3, HBD 2, PSA 33.29, QED 0.39
Compound (SMILES): COC(=O)C1CCCN1c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: VTKPRVCZXTWBGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 558.62, ALogP 3.29, HBA 10, HBD 0, PSA 101.05, QED 0.18
Compound (SMILES): COC(=O)C1CCCN1c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: ZPYVSJHCAZJNFY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 572.64, ALogP 3.68, HBA 10, HBD 0, PSA 101.05, QED 0.17
Compound (SMILES): CCOC(=O)C1CCCN1c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: WAKPBUMRMRXORA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 572.64, ALogP 3.68, HBA 10, HBD 0, PSA 101.05, QED 0.17
Compound (SMILES): CCOC(=O)C1CCCN1c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: GXXZIQXDQUBVOZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 586.67, ALogP 4.07, HBA 10, HBD 0, PSA 101.05, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCn1cc(N2CCCCC2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QSGTVAHDAWYJQX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 514.61, ALogP 4.14, HBA 8, HBD 0, PSA 74.75, QED 0.27
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCn1cc(N2CCCCC2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HXCCGHBDLFLVMF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 528.63, ALogP 4.53, HBA 8, HBD 0, PSA 74.75, QED 0.25
Compound (SMILES): CCCCN(CCCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: KFOTXRAQAJBEAI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 558.7, ALogP 5.55, HBA 8, HBD 0, PSA 74.75, QED 0.16
Compound (SMILES): CCCCN(CCCC)c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: ZTODKCMSBBQAAV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 572.73, ALogP 5.95, HBA 8, HBD 0, PSA 74.75, QED 0.14
Compound (SMILES): CCCN(CCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: VAEVUAPULQFXPN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.65, ALogP 4.77, HBA 8, HBD 0, PSA 74.75, QED 0.2
Compound (SMILES): CCCN(CCC)c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: QFHYHZSBJCDKBN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 544.68, ALogP 5.16, HBA 8, HBD 0, PSA 74.75, QED 0.18
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCn1cc(N(C(C)C)C(C)C)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: DFKYAMCREBDCQT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 530.65, ALogP 4.77, HBA 8, HBD 0, PSA 74.75, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCn1cc(N(C(C)C)C(C)C)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KLWWAEBDZAWVDG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 544.68, ALogP 5.16, HBA 8, HBD 0, PSA 74.75, QED 0.2
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KJKXOLLAURFICD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 507.57, ALogP 4.82, HBA 7, HBD 0, PSA 71.51, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MPZOZUFDMJOYNI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 521.6, ALogP 5.21, HBA 7, HBD 0, PSA 71.51, QED 0.21
Compound (SMILES): CCCCc1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: ZCSSAOCEDVMKIE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.58, ALogP 4.49, HBA 7, HBD 0, PSA 71.51, QED 0.26
Compound (SMILES): CCCCc1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: FJTDJGYJNSKILZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Acetylcholinesterase
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.61, ALogP 4.88, HBA 7, HBD 0, PSA 71.51, QED 0.23
Compound (SMILES): CCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: YQATZRMIXKASMD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.43, ALogP 2.62, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): OCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: CUGXMTJHVZYBSM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.41, ALogP 1.2, HBA 6, HBD 2, PSA 64.52, QED 0.84
Compound (SMILES): COCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: ZXXFOYDADMGDJQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 1.86, HBA 6, HBD 1, PSA 53.52, QED 0.84
Compound (SMILES): Clc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: KVNDUVHFPYTHQS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 393.92, ALogP 4.06, HBA 5, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): Brc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: QZRDIODKZJHURZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 438.37, ALogP 4.17, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): Fc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: NUSMQVRRUHDWOT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.47, ALogP 3.55, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: DJGMYIDYBQPJKX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.47, ALogP 4.43, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): c1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: GLHVTNXLNWGCPW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.5, ALogP 4.17, HBA 5, HBD 2, PSA 53.08, QED 0.65
Compound (SMILES): [O-][S+]1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: QBYNDZKVDJVDOG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 1.66, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): O=S1(=O)CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: YTXUYRIMCMYXHU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 1.32, HBA 6, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): c1ccc(CNc2ccnc(N3CCNCC3)n2)cc1
InChIKey: UCTDIIVSAPSFRV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 53.08, QED 0.88
Compound (SMILES): CC(=O)N1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: SHYYTTZAHBJKBE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.42, ALogP 1.8, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NWKKJIKRNYNBQW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.45, ALogP 4.48, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): Oc1cc(O)cc(OCc2ccc(F)cc2)c1
InChIKey: MLZJYXINXVBBAI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase activity in alpha-MSH-stimulated mouse B16 cells using L-tyrosine as substrate
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 234.23, ALogP 2.82, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): Oc1cc(O)cc(OCc2cccc(Cl)c2)c1
InChIKey: KKVVIWDTGHAWJW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase activity in alpha-MSH-stimulated mouse B16 cells using L-tyrosine as substrate
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 250.68, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.88
Compound (SMILES): Oc1cc(O)cc(OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: RAXOCFXWDKZGML-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase activity in alpha-MSH-stimulated mouse B16 cells using L-tyrosine as substrate
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.13, ALogP 3.98, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccccc2)c1)c1c[nH]cn1
InChIKey: MSYJBDGOMUPKGB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.38, ALogP 3.97, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(C(O)(c3c[nH]cn3)C(C)C)c2)cc1
InChIKey: OVYVQHHATBRNQF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccc(F)cc2)c1)c1c[nH]cn1
InChIKey: LOFFEKCUNLMSQZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 310.37, ALogP 4.11, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccc(Cl)cc2)c1)c1c[nH]cn1
InChIKey: NKGXIBYLFKGGQB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.83, ALogP 4.62, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccccc2)cc1)c1c[nH]cn1
InChIKey: ZXKRGWHSNSRDIS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 292.38, ALogP 3.97, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)cc1
InChIKey: OYDIXDAQFNMWOW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccc(F)cc2)cc1)c1c[nH]cn1
InChIKey: FRDLFNZPCFFPFV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.37, ALogP 4.11, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccc(Cl)cc2)cc1)c1c[nH]cn1
InChIKey: SVOSCUAPCVQCPN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.83, ALogP 4.62, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)cc1
InChIKey: MDJDLHSQYRTGNB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: CFCJVXMNOZCNMK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: IPNCNQRVJPVKSD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.49, ALogP 2.88, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CNC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: FDFWKYDHOYTJRK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.45, ALogP 3.72, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccccn2)cc1)c1c[nH]cn1
InChIKey: KPCAQRVDZSQEMF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 293.37, ALogP 3.36, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(C)(O)c3c[nH]cn3)cc2)c1
InChIKey: ZKDHBAXMHDLJPU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.38, ALogP 3.29, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCC(O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C3CC3)cc2)c1
InChIKey: WAXZAJPOBWYNFU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.42, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)c3c[nH]cn3)cc2)c1
InChIKey: YKJRYOUVLGHMHB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 307.35, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-NRFANRHFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-OAQYLSRUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-FQEVSTJZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-HXUWFJFHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC[C@](O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-FQEVSTJZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC[C@@](O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-HXUWFJFHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): COc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: FJJLMFGGWNDUMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C
InChIKey: CUSGJPDCMHXABC-KBAYOESNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.46, ALogP 2.9, HBA 8, HBD 0, PSA 95.9, QED 0.74
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2[C@@H]3CO[C@H]2CN(C(=O)OC(C)C)C3)c1C
InChIKey: CUSGJPDCMHXABC-SZMVWBNQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.46, ALogP 2.9, HBA 8, HBD 0, PSA 95.9, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1151.34