lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: CFUAIVHIDZPLKN-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.61, ALogP 5.36, HBA 5, HBD 2, PSA 93.21, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cn[nH]c3)nc3ccccc23)CC1
InChIKey: YVGUSZYHTVQINQ-IYARVYRRSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.58, ALogP 4.69, HBA 5, HBD 3, PSA 109, QED 0.49
Compound (SMILES): CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccc1
InChIKey: HZLVLMGNMOJBHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.61, ALogP 3.8, HBA 6, HBD 2, PSA 73.39, QED 0.51
Compound (SMILES): CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1cccnc1
InChIKey: WGVJYHYDVDOLQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 459.6, ALogP 3.19, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1NC1CC1
InChIKey: BYUCJIDUOZDIRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 492.53, ALogP 3.22, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1
InChIKey: HVMJQIUPXKXGJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.59, ALogP 2.53, HBA 7, HBD 2, PSA 82.62, QED 0.64
Compound (SMILES): CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1
InChIKey: PPANZCQXFYBGHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.63, ALogP 3.02, HBA 7, HBD 2, PSA 82.62, QED 0.59
Compound (SMILES): CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc21
InChIKey: SUNBNRKGEMWQKP-AWEZNQCLSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by luminescence assay
Measurement: IC50 = 23290 nM (pChEMBL 4.630000114440918)
Descriptors: MW 262.35, ALogP 4.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(C)CN(C)Cc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: HWXVHNVQBIRMDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.56, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)nc1
InChIKey: PKZQWRQFFLAPRP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cn1)N1CCCC1
InChIKey: SFMJMKMVPCKUNE-QUCCMNQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)CNCc1ccc(-c2ncccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: BMFOQXITOONDKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1cccnc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)N1CCCC1
InChIKey: UFLDEOVWHJLCGS-CTNGQTDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)CNCc1ccc(-c2cnccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: RJYXTTZYNRWGOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)(C)CCNCc1ccc(-c2cnccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: UDQJVHLINXSMGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 401.58, ALogP 4.06, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CC(C)CNCc1ccc(-c2ccncc2S(=O)(=O)N2CCCC2)cc1
InChIKey: XSMHQUVJKYIKHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)CNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1
InChIKey: LUPPEWDWAJWQLV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1ncccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)N1CCCC1
InChIKey: GFQJVNQTBSGUHM-CTNGQTDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)(C)CCNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1
InChIKey: OZDYNHVVZWVNHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.58, ALogP 4.06, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CC1(O)CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: IUUQUKZJLCZUEW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.57, ALogP 3.48, HBA 4, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)N1CCCC1
InChIKey: HKJFRWFCLVHDJJ-IRLDBZIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.58, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1
InChIKey: UCPVABYAOIIKAL-NHTMILBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.64, ALogP 4.53, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2CCC(CCO)CC2)cc1)N1CCCC[C@H]1CO
InChIKey: PXMRCXLAHHSQJX-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.65, ALogP 3.48, HBA 5, HBD 2, PSA 81.08, QED 0.61
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cn1
InChIKey: XCLGGIPXUHQVFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)nc1)N1CCCC1
InChIKey: PUVQXHUXOFFILU-NQIIRXRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCNCC3)nc3ccccc23)CC1
InChIKey: PCWOOMUPJGWCSA-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 481.64, ALogP 3.71, HBA 6, HBD 3, PSA 95.59, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cccc(CN)c3)nc3ccccc23)CC1
InChIKey: VBCGLTJYUOQZMW-MEMLXQNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 502.66, ALogP 5.42, HBA 5, HBD 3, PSA 106.34, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc3ccccc23)CC1
InChIKey: UZXVBCLIMNEOQS-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 517.63, ALogP 5.66, HBA 5, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)cn1
InChIKey: SKIHUZUVQLWOAO-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 534.71, ALogP 4.72, HBA 7, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): CN(C)CCN1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: HHBNPIUEFHEVKO-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 552.76, ALogP 3.98, HBA 7, HBD 2, PSA 90.04, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCO)CC3)nc3ccccc23)CC1
InChIKey: OLBKJJAKKDUVSP-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 524.71, ALogP 4.89, HBA 6, HBD 3, PSA 103.79, QED 0.45
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: LPNMMJSQRBCMKX-SOAUALDESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 551.78, ALogP 5.46, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN)CC3)nc3ccccc23)CC1
InChIKey: FKDMJCNLPMPQOZ-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 523.72, ALogP 4.86, HBA 6, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CN)CC3)nc3ccccc23)CC1
InChIKey: AUTGANXZIPRUQL-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 509.7, ALogP 4.47, HBA 6, HBD 3, PSA 109.58, QED 0.51
Compound (SMILES): CN(C)CCOC1CN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)C1
InChIKey: VPKGQKFBIHMVQA-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 539.72, ALogP 4.06, HBA 7, HBD 2, PSA 96.03, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1
InChIKey: DLXYCZXEBQOCAR-SOAUALDESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 579.79, ALogP 4.58, HBA 7, HBD 3, PSA 107.03, QED 0.4
Compound (SMILES): CCOC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN(C)C)CC3)nc3ccccc23)CC1
InChIKey: YCLHKSOYACOXBL-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.72, ALogP 4.69, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC4CCOCC4)CC3)c3ccccc3n2)CC1
InChIKey: CMBXCQWAQLETTR-DIVCQZSQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 579.79, ALogP 4.84, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OCC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: XLFRUWLYCNSABX-DIVCQZSQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 565.8, ALogP 5.71, HBA 6, HBD 2, PSA 86.8, QED 0.38
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](COC(=O)NC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: NJRBWAZXCKBJIF-SOAUALDESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 551.78, ALogP 5.46, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@H]2C)cc1F
InChIKey: WBYHTVFUIJNCEK-QGZVFWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.55, ALogP 3.65, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2CCC(CCO)CC2)c(F)c1)N1CCCCC1
InChIKey: YZQBVVNWRKCVOK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.62, ALogP 4.26, HBA 4, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CNC2CCOCC2)cc1)N1CCC(F)(F)C1
InChIKey: PWVCJYSDCBYYKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1007 nM (pChEMBL 6)
Descriptors: MW 436.52, ALogP 3.65, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CNC2CCOCC2)cc1
InChIKey: CGLJGVKPJFTLGI-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.57, ALogP 3.03, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CNC2CCOCC2)cc1)N1CCCC1
InChIKey: AMGGGGVJXRPRNC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.54, ALogP 3.41, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COC[C@H](C)NCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: CPUILTROZYBBPL-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.53, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COC1CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: OHCPUCJXJGWRQQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.57, ALogP 3.75, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CN(C)CCNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: HPNHWZNCWSYZOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 387.55, ALogP 2.79, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CC1(CNCc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)COC1
InChIKey: PUXUZLMFDLDNJN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 400.54, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1
InChIKey: UDXBLQAOWRNKDQ-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.59, ALogP 2.51, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)C[C@]1(c2cccc(O)c2)CCN(CC2CC2)C1
InChIKey: CEUGEKRVTDITKN-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor by GTPgamma S binding assay
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 273.42, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN[C@H]2c3ccccc3C[C@H]2O)cc1)N1CCCCC1
InChIKey: ZKSSGWGKKBOTIZ-VPUSJEBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor by GTPgamma S binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.62, ALogP 4.28, HBA 4, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): CO[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CNCC(C)C)cc1
InChIKey: MQNPAHIQQFHRBJ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.56, ALogP 3.86, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@H]2C)cc1
InChIKey: VAAVZLJWXZUIAH-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.56, ALogP 3.51, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)NC(C)C)cc1
InChIKey: VYLGOZBQIOSNNK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.52, ALogP 3.79, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC(C)N(C)S(=O)(=O)c1ccccc1-c1ccc(CNC2CCCC2)cc1
InChIKey: JONWOTUZASTVKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.56, ALogP 4.41, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(C)N(C)S(=O)(=O)c1ccccc1-c1ccc(CN2CCCCC2)cc1
InChIKey: CBTNDFXQQYYQCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.56, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: OWVIKBRKPCTDEP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.53, ALogP 3.88, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIKey: QKMSUYZQEWXVSN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.51, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2
InChIKey: PYDHHHKUANVSJV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 324.35, ALogP 4.19, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(=O)C1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QLTWMGWHLVAPAS-UHFFFAOYSA-N
Target: Epoxide hydrolase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95276
Assay: Inhibition of Mycobacterium tuberculosis recombinant EphB expressed in Escherichia coli BL21 using CMNPC as substrate after 30 mins by fluorescent assay relative to control
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 344.33, ALogP 3.85, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): OC[C@@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-KVQBGUIXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity against alpha-glucosidase of yeast
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@H]1O
InChIKey: QPYJXFZUIJOGNX-PBXRRBTRSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase assessed as production of 4-methylumbelliferone using 4-methylumbelliferyl beta-D-glucoside as substrate by spectrophotometry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): OC[C@@H]1NCC[C@@H](O)[C@H]1O
InChIKey: YZNNBIPIQWYLDM-JKUQZMGJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Clc1ccc([C@]23CCNCC2(Cn2ncc4ccccc42)C3)cc1Cl
InChIKey: GRCVTMNCDBAKJY-GFOWMXPYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.3, ALogP 4.66, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: KAGBHVBIOJBGBD-NINOIYOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cnc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)o1
InChIKey: HHRJGTNXMGSJLB-HZPDHXFCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 323.22, ALogP 3.86, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1csc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KUJKCGJIUCGPED-HZPDHXFCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 339.29, ALogP 4.33, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1csc(C23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KUJKCGJIUCGPED-AAFJCEBUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.29, ALogP 4.33, HBA 3, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1cc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)no1
InChIKey: AMIXKESLNNOGEZ-HZPDHXFCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.22, ALogP 3.86, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1noc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: OVVOKUDGMQGUQG-HUUCEWRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 324.21, ALogP 3.26, HBA 4, HBD 1, PSA 50.95, QED 0.92
Compound (SMILES): Cc1csc(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: KMNJYBBPXRFSBY-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 353.32, ALogP 4.62, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): Cc1coc(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: XAKHVFLBNVAXLY-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 337.25, ALogP 4.15, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1ncoc1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: GTRIRKWLHVGYGS-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.25, ALogP 4.15, HBA 3, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: VUEZBOYAXGKAME-ZYMOGRSISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1ccnn1CC12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: FTQFUQZSKDXZNW-ZYMOGRSISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1cnn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: ZKPUOIMTKQGENL-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.27, ALogP 3.82, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: FYXXTOJUMHTXEW-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.29, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): Cc1cc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: FYXXTOJUMHTXEW-QRWMCTBCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 350.29, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): FC(F)(F)c1ccnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: LWFZPUPJSMFIKP-HZPDHXFCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.24, ALogP 4.53, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): FC(F)(F)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: VQZCUVHOYIJXAO-HZPDHXFCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.24, ALogP 4.53, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): N#Cc1ccnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: VQEHAMZDBNCIFO-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 347.25, ALogP 3.38, HBA 4, HBD 1, PSA 53.64, QED 0.93
Compound (SMILES): N#Cc1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: YBZZUBMYXLOQMZ-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.25, ALogP 3.38, HBA 4, HBD 1, PSA 53.64, QED 0.93
Compound (SMILES): Cc1cc(C(F)(F)F)nn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: QYAZFPSPLQVWMZ-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.26, ALogP 4.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Cc1cc(C(F)(F)F)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: YEAGKKNHGFQLKI-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 404.26, ALogP 4.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): CC(C)(C)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: JQQXRQMPNKINQO-WOJBJXKFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.35, ALogP 4.81, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(Cn2cccc2)C3)cc1Cl
InChIKey: AJFRCYMRJNJFPE-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.25, ALogP 4.12, HBA 2, HBD 1, PSA 16.96, QED 0.9
Compound (SMILES): N#Cc1cccn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: GUIDCAHCXPHFSP-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.26, ALogP 3.99, HBA 3, HBD 1, PSA 40.75, QED 0.91
Compound (SMILES): N#Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: HBZMBTZPNQEKHQ-QRWMCTBCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 346.26, ALogP 3.99, HBA 3, HBD 1, PSA 40.75, QED 0.91
Compound (SMILES): Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: SOSAAAUSVCKKRE-QRWMCTBCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.28, ALogP 4.42, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): Cc1ccc(C)n1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AFOUVNVDHQZVBK-RTBURBONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.31, ALogP 4.73, HBA 2, HBD 1, PSA 16.96, QED 0.85
Compound (SMILES): Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIKey: KWIJNWQXQHEXSP-RTBURBONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.31, ALogP 4.73, HBA 2, HBD 1, PSA 16.96, QED 0.85
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(Cn2cncn2)C3)cc1Cl
InChIKey: YPIFSSZDJKDNEK-HUUCEWRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 323.23, ALogP 2.91, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): CCCCCCCCCCCCn1nnc(CC(=O)O)n1
InChIKey: XXSUYIPTSOFKRD-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.42, ALogP 3.22, HBA 5, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O
InChIKey: YYLFSIAHXSJQKX-AWEZNQCLSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF (pCF372) TraR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.48, ALogP 4.06, HBA 3, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): COc1ccc(C(SC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): N[C@H](CO)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZBGBEDOUDIAIHO-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 349.5, ALogP 4.03, HBA 3, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): COc1ccc(C(SC[C@H](N)CO)(c2ccccc2)c2ccccc2)cc1
InChIKey: WKYHDWRETJHQFE-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.53, ALogP 4.04, HBA 4, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): COc1ccc(C(SC[C@@H](N)CO)(c2ccccc2)c2ccccc2)cc1
InChIKey: WKYHDWRETJHQFE-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.53, ALogP 4.04, HBA 4, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: USJAPMAPKACCAJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.5, ALogP 4.68, HBA 3, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1
InChIKey: IYDMGGPKSVWQRT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of recombinant p53 protein binding to recombinant human MDM2 by surface plasmon resonance method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 609.55, ALogP 6.62, HBA 5, HBD 0, PSA 74.68, QED 0.32
Compound (SMILES): Cc1nc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: WDNOUFVJCUYSDQ-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.28, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): Cc1nc(C)n(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: WDNOUFVJCUYSDQ-ZYMOGRSISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.28, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): CC(C)c1nnnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: IYUTUTQAPBTSKQ-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.3, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): CC(C)c1nnn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIKey: PHRHUWNKARHRNO-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.3, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): Clc1ccc([C@]23CCNCC2(Cn2ccc4ccccc42)C3)cc1Cl
InChIKey: AJRLLMMPWPRYOM-BPGUCPLFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.31, ALogP 5.27, HBA 2, HBD 1, PSA 16.96, QED 0.66
Compound (SMILES): Clc1ccc([C@]23CCNCC2(Cn2cc4ccccc4n2)C3)cc1Cl
InChIKey: HRCVSENKVJEEJB-GFOWMXPYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.3, ALogP 4.66, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIKey: JJPUYFHYMITYSX-INIZCTEOSA-N
Target: Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) (SINGLE PROTEIN), Escherichia coli
UniProt: E2QDN0
Assay: Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 494.53, ALogP 3.11, HBA 7, HBD 5, PSA 161.48, QED 0.24