lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXHBEUKBZCMSIP-DKVWOUKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SQYRBODOBCAROZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.4, ALogP 4.62, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C
InChIKey: UJLALSFRZGXQFZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXHBEUKBZCMSIP-DKVWOUKWSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Inhibition of mouse alpha4beta2* nAChR
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Inhibition of mouse alpha4beta2* nAChR
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: JFLSLZLXRTWYJW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KWFCJFTZAXQGSP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.85, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Inhibition of mouse alpha6alpha4beta3beta2 nAChR
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Inhibition of mouse alpha6alpha4beta3beta2 nAChR
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin E using Histone H1 substrate by Hotspot assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52