lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: OQVGLYZCDKTGJW-WLNZHLEZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.59, ALogP 7, HBA 4, HBD 0, PSA 55.61, QED 0.17
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: SWTQPEVJGWLIDH-NOLJZWGESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 509.44, ALogP 1.99, HBA 5, HBD 2, PSA 92.5, QED 0.59
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)c1
InChIKey: MJHMLQMSLLYYIV-ZOBUZTSGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.55, ALogP 1.26, HBA 6, HBD 2, PSA 116.29, QED 0.76
Compound (SMILES): CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)cc1
InChIKey: CNIPDCCYTNWVBG-ZVZYQTTQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.63, ALogP 1.48, HBA 6, HBD 3, PSA 124.84, QED 0.58
Compound (SMILES): CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)CC2)cc1
InChIKey: PEBCJHONXDFPDD-IEZWGBDMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 451.59, ALogP 1.57, HBA 5, HBD 3, PSA 124.84, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: DRQXWCARABZCPQ-MKBNYLNASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.48, ALogP 2.51, HBA 4, HBD 3, PSA 87.46, QED 0.73
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cncc3ccccc23)CC1
InChIKey: ZYVUFELPRWRHOR-KNBMTAEXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.49, ALogP 2.47, HBA 4, HBD 2, PSA 88.32, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: CAZQEAUAUMFAAO-PRXAMGSTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 419.47, ALogP 1.89, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YKYFCUZSEAKDFM-QRFRQXIXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.6, ALogP 2.54, HBA 5, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: ZLBZIRLEBXTFAN-MMPTUQATSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.51, ALogP 1.8, HBA 5, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1
InChIKey: OGWARBNUWZYESR-WFXMLNOXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.5, ALogP 3.08, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQOKNTNHKHWJGC-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.37, ALogP 3.14, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(I)cc2)CC1
InChIKey: IQFUBDUMFIQJND-RCBQFDQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.38, ALogP 2.44, HBA 4, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: IQZGQZRIRWWXMX-VDGAXYAQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.54, ALogP 2.99, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZPXUSKUJOYAZDE-ZWOKBUDYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.54, ALogP 2.99, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ITTGFFWXLHEONY-ZQIUZPCESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.4, ALogP 3.64, HBA 5, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc3ccccc3c2)CC1
InChIKey: ZHBCFUGAJMXZDU-JBACZVJFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.57, ALogP 3.49, HBA 5, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2cccc3ccccc23)CC1
InChIKey: KPULQFRFEHKYJN-CUWPLCDZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.57, ALogP 3.49, HBA 5, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(I)cc2)CC1
InChIKey: VVVGZTGKMJOGEW-NOLJZWGESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.4, ALogP 2.83, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: OUTGBEKENIEJSN-MKBNYLNASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.39, ALogP 3.53, HBA 4, HBD 3, PSA 87.46, QED 0.68
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ANMYGYZKOMNFMD-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.5, ALogP 3.13, HBA 5, HBD 3, PSA 96.69, QED 0.65
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: ZXFWCMGMSOMZFC-FNHZYXHNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.53, ALogP 2.38, HBA 5, HBD 2, PSA 88.32, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(O)CC3)cc2)cc1
InChIKey: FWZHHLOLYIUTJO-LBXVMSDZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@](C)(C(=O)O)C3CCC(O)CC3)cc2)cc1
InChIKey: RMJFXTVVOBTABN-RWWKDMOOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.53, ALogP 3.03, HBA 5, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CN(C)[C@H]1C[C@H](Cc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1
InChIKey: OAEYRCBANJKSPM-BPUTZDHNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.43, ALogP 2.7, HBA 3, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): c1ccc(Cc2ccc([C@H]3C[C@@H](N4CCCC4)C3)cc2)cc1
InChIKey: UZKNGJDVPHHCPI-OYRHEFFESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 291.44, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-BGYRXZFFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](CN)CC1
InChIKey: FIYUUYNASDJLKW-PTLSCCGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 561.75, ALogP 3.55, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](N)CC1
InChIKey: ZDJAWPTWLQRSCD-DWXCWOAGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin; ND=Not determined
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 561.75, ALogP 3.69, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](N)CC1
InChIKey: ZDJAWPTWLQRSCD-FUZIDMDMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin; ND=Not determined
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 561.75, ALogP 3.69, HBA 7, HBD 3, PSA 117.42, QED 0.33
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2
InChIKey: WUITXQXCDIWJTG-FVRPBGSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 433.6, ALogP 5.19, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC=C(C)C)cc1
InChIKey: GNNWUIPPEDZIJQ-YXMKGMTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 475.68, ALogP 6.28, HBA 4, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2
InChIKey: CGHIKABGTLSZGS-OCYIUTNCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 447.62, ALogP 5.5, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2
InChIKey: NXFATKJPSQMNCO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.86, ALogP 2.25, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: XJLOQWKHCAZUQM-LGKQTMLJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.6, ALogP 6.36, HBA 2, HBD 2, PSA 31.06, QED 0.33
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: QVIXLSYROOSFHA-OWZKRDHZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 342.43, ALogP 4.27, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: FYMLZFJXJDKZKY-UQWUFBTJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 476.57, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: UHZPWPNEOYJJHE-UQWUFBTJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 472.58, ALogP 6.79, HBA 2, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): NCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DEBMLCCWWGKBJP-WKCHPHFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.48, ALogP 3.6, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: VCZAQTQIUKEOCH-ACDBMABISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.34, ALogP 5.3, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: NIYGPRSVPKAIKA-CWNQJQRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.9, ALogP 4.64, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccc(F)cc2)cc1
InChIKey: HKWYFLNOIRZTIH-BWTSREIZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.41, ALogP 3.93, HBA 2, HBD 2, PSA 24.06, QED 0.89
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YLOMMHJWKYDOFW-KOUNCHBCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 368.47, ALogP 4.83, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YGVRYGYKGFIQTL-NUNAXRQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.51, ALogP 5.44, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): Fc1ccc(C(N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: OIYSCQVQNFKYTO-PKQPGRETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.61, ALogP 6.66, HBA 2, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIKey: WMXMBHFOTXTZMK-LGKQTMLJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.58, ALogP 5.67, HBA 3, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: OJNGNVWCSYYTTM-MUJYYYPQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.23, ALogP 6.6, HBA 2, HBD 1, PSA 15.27, QED 0.57
Compound (SMILES): CN(C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C
InChIKey: JSMMTOCSBNIMIR-AERCQKQUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 356.46, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-NGQJTDNESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)CC2)nc1
InChIKey: YCHHGVIQSNZGAO-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.43, ALogP 1.75, HBA 6, HBD 1, PSA 102.04, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(O)(C2)O3
InChIKey: CTKDNRAPWIIIPH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.86, ALogP 2.89, HBA 4, HBD 2, PSA 67.79, QED 0.86
Compound (SMILES): O=C1C(Cc2ccccc2)CCN1C1C2CC3CC(C2)CC1C3
InChIKey: HAAVSDQVLBVURQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 309.45, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: CAPVXZJKYMHZKL-BTTYYORXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 290.32, ALogP 2.38, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NCLBMDHPOPEBAH-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 365.5, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIKey: CAQGYFCPPHIMEA-DIXMHULASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2.[Br-]
InChIKey: FEKGKRQIFNAJIN-BWSPSPBFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2.[Br-]
InChIKey: LYBFOOAXDLUWHH-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 399.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.39, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(CN(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc2)cc1.[Br-]
InChIKey: CXZMCRFYBOUINA-QAFRNLQFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 687.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.52, ALogP 4.61, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2.[Br-]
InChIKey: MGOZKLPZKLFEGH-XQJPQCLXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 519.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.39, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2.[Br-]
InChIKey: MBYHADOWQSDZEF-RMRMZDFSSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 666.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.39, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2.[Br-]
InChIKey: ROIMAFYIRZIYQZ-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1490.1 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.51, ALogP 4.47, HBA 3, HBD 0, PSA 53.33, QED 0.72
Compound (SMILES): COc1cccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc2)c1.[Br-]
InChIKey: ONEZZACKTANODU-OUUFYCGQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1000.3 nM (pChEMBL 6)
Descriptors: MW 395.52, ALogP 4.61, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): Cc1ccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccccc2)s1.[Br-]
InChIKey: ICHRMLKAANWUBU-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.55, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1ccsc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-]
InChIKey: WFYAISOAZNWVBA-BWSPSPBFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.55, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccoc1)c1ccccc1)C2.[Br-]
InChIKey: IPKYTDXSPOMMGW-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 355.46, ALogP 4.19, HBA 3, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): Cc1ccoc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-]
InChIKey: YUPCHOBIWKJCKG-BWSPSPBFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 228.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.49, ALogP 4.5, HBA 3, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1cccs1)C2.[Br-]
InChIKey: ZWMNOSGQCNJQHW-DIXMHULASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2.[Br-]
InChIKey: NMIFIVWWEXIONJ-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.53, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccsc1)C2.[Br-]
InChIKey: NGOBIYYWAZKXCP-KJEGMACNSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 377.56, ALogP 4.72, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2.[Br-]
InChIKey: JCONHUDEYZRIRK-XLMMQIPYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 377.57, ALogP 5.04, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2.[Br-]
InChIKey: SMWYZITYQGDZSF-QYESKELBSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 638.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.54, ALogP 4.53, HBA 4, HBD 0, PSA 53.33, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccccc1)C2
InChIKey: BCHOSNDXBYSKLO-WKCHPHFGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 253.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2
InChIKey: VSHUCQXNUSYTML-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2
InChIKey: KQJQPAOCEGFVNJ-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2
InChIKey: BURCDLIOLMBANF-WKCHPHFGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1423.4 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.36, ALogP 5.22, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): COc1ccc(CN(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: CNDOHBNSSCZYEQ-XVAYZXCPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1364.1 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.49, ALogP 4.46, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2
InChIKey: VCHGIYMMLJTVHQ-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 2157.2 nM (pChEMBL 5.670000076293945)
Descriptors: MW 429.36, ALogP 5.22, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2
InChIKey: YWQDIBGYTPAIFT-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1404.7 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.36, ALogP 5.22, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2
InChIKey: RESZDJROOFXNAI-ZBYYUNFXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1348.8 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.47, ALogP 4.33, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1cccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)c1
InChIKey: CCSZSHPNZBSEMO-VTYHHJSWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 1170.8 nM (pChEMBL 5.929999828338623)
Descriptors: MW 380.49, ALogP 4.46, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): Cc1ccc(CN(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)s1
InChIKey: FIYZCZVBIXLYNG-REPLKXPHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 409.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.52, ALogP 4.82, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1ccsc1CN(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: REFOKOYWCWAHCW-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 190.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.52, ALogP 4.82, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccoc1)c1ccccc1)C2
InChIKey: RJSPORZIBKRWHU-REPLKXPHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.42, ALogP 4.05, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): Cc1ccoc1CN(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: BGECMWFZHVFBGB-REPLKXPHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 467.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.45, ALogP 4.36, HBA 4, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1cccs1)C2
InChIKey: FMMKJMIJNXFPMS-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1)c1ccsc1)C2
InChIKey: HVRWHBXGKRCKSP-IZZQQSIFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 356.49, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccsc1)c1ccsc1)C2
InChIKey: NNUZSHSDIMQZLW-SCAQPMJSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 362.52, ALogP 4.58, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2
InChIKey: FHNLUXLINNMPIP-DZFIZOCASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 271.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.54, ALogP 4.9, HBA 4, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2
InChIKey: XUDSWTHYTNINGG-RUYXUALKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization
Measurement: IC50 = 362.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.5, ALogP 4.39, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): N[C@H]1C[C@H]1CC(=O)O
InChIKey: ZHRWZBGJTSPCGJ-IMJSIDKUSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 115.13, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2
InChIKey: VUTQKGLPLFESJM-HFJWLAOPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: Ten nanomolar of 6x Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(8-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-C1, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 582.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: IGUBBWJDMLCRIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.51, ALogP 4.79, HBA 7, HBD 3, PSA 87.75, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIKey: STBLNCCBQMHSRC-BATDWUPUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 domain (unknown origin)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: YEFFLKUAMCNGBI-FNZWTVRRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.54, ALogP 4.22, HBA 6, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIKey: VBKYKJZFJATBDB-MMTVBGGISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay for BIR2 and BIR3: Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(c-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations. Percentage of inhibition at each concentration was determined to generate an IC50 value for each test compound.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 657.57, ALogP 5.1, HBA 6, HBD 2, PSA 108.05, QED 0.26
Compound (SMILES): NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1
InChIKey: LWSIXIMCXWLGDB-UVHVAMGRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]18 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1702
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
InChIKey: FSFYBWMHVKFOOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.4, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: WYQRWWCPRIGMCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1=O
InChIKey: NIMNBTWLFJGSNJ-YJBOKZPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA (Peptide A) was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK (SEQ ID NO: 3) was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA as the substrate for the TR-FRET assay.The XIAP protein sequence was obtained from the SWISS-PROT protein sequence database and the BIR2 and BIR3 domains were derived from that. The sequence of the BIR2 domain used for the TR-FRET assay is MRHHHHHHRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNW PDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL GRNLNIRSE (SEQ ID NO: 4).The sequence of the BIR3 domain used for the TR-FRET assay is MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGF YALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH SLEECLVRTT (SEQ ID NO: 5).Ten nanomolar of 6× Histidine-tagged (SEQ ID NO: 2) BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH (SEQ ID NO: 1) 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/niL bovine serum albumin (BSA). Following a 45 min. incubation at 37° C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
Measurement: IC50 = 9852 nM (pChEMBL 5.010000228881836)
Descriptors: MW 351.45, ALogP 2.26, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
InChIKey: WRSMBOCJQHDXNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 369.42, ALogP 5.2, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1
InChIKey: BXBVBTIUJYWPTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 29.75 nM (pChEMBL 7.53000020980835)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: MQYWDLSEPZPWJI-HPUZDQILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The compound was tested for the ability to displace delta-receptor specific radioligand [3H]DPDPE
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21