lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ncc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Brc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Clc1ccc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: VRIYWCYUXQMBTC-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 203.29, ALogP 1.19, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): c1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): N#Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: LDWPOKRYKSONRV-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: BRFWSJMNTHJXBN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 247.3, ALogP -0.03, HBA 5, HBD 3, PSA 86.77, QED 0.3
Compound (SMILES): c1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: YKOUMOZMCMIKMG-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: IQCDZVRYLPBQRD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): c1ncc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: XJFDNBHNRYAQBA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ncc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Brc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Clc1ccc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: VRIYWCYUXQMBTC-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.29, ALogP 1.19, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q08289
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as Ca2+ current at -80 mV holding potential by patch clamp technique
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-fused human CDK2/cyclin A expressed in Escherichia coli using histone H1 as substrate in presence of [33p]-gamma ATP and MgATP
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2) chimeric receptor expressed in A9 L cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1/M5(o2) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1/M5(o3) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-fused CDK5/p25 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as Ca2+ current at -80 mV holding potential by patch clamp technique
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C
InChIKey: ZCKKHYXUQFTBIK-KTKRTIGZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 1.41, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
InChIKey: LHHGDZSESBACKH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 490.64, ALogP 4.62, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: LVWZTYCIRDMTEY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIKey: CIDUJQMULVCIBT-MQDUPKMGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP -3.2, HBA 12, HBD 8, PSA 199.73, QED 0.18
Compound (SMILES): CC(C)(N)Cc1ccccc1
InChIKey: DHHVAGZRUROJKS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): NNc1ccccc1
InChIKey: HKOOXMFOFWEVGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.42
Compound (SMILES): C#CC1(OC(N)=O)CCCCC1
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIKey: CESYKOGBSMNBPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.24, ALogP 0.6, HBA 5, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: MKPDWECBUAZOHP-AFYJWTTESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.47, ALogP 1.75, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q86GS5
Assay: Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged ADA expressed in Escherichia coli BL21 assessed as reduction in formation of inosine using adenosine as substrate
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 268.27, ALogP -1.18, HBA 8, HBD 4, PSA 112.13, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.47, ALogP 1.94, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GSWRTFGMHRKLKT-AREMUKBSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 604.71, ALogP 2.01, HBA 8, HBD 4, PSA 185.2, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)NO)cc1
InChIKey: QVAVQQVTOJMLHH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.31, ALogP -0.72, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): O=C(O)CN(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ZRAUMSIZBNBIFE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.38, ALogP 1.06, HBA 6, HBD 3, PSA 133.24, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
InChIKey: ZVYIZSNCEAHMCF-UNTBIKODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(CCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KKGDPZQHHLJWTH-RHIXFSJMSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of human recombinant PTPepsilon
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 484.77, ALogP 8.01, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WQCMRUZDPJCZIX-QLZKAMEHSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of human recombinant PTPepsilon
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 512.82, ALogP 8.79, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QQOBRRFOVWGIMD-OJAKKHQRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.3, ALogP -1.74, HBA 11, HBD 1, PSA 155.88, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: HHHKFGXWKKUNCY-FHWLQOOXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.62
Compound (SMILES): CCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: DTIOXMCBTYZRGU-RUZDIDTESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from neuropeptide Y1 receptor in human SK-N-MC cells
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 529.64, ALogP 2.95, HBA 4, HBD 5, PSA 145.91, QED 0.14
Compound (SMILES): CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: SEADNQXXAGCERI-RUZDIDTESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 5 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 544.66, ALogP 2.74, HBA 4, HBD 6, PSA 157.94, QED 0.12
Compound (SMILES): CCOC(=O)CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: DLLWIQHESQBDLY-AREMUKBSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 5 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 602.69, ALogP 2.28, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PDJSMXHHVQKJTF-GMYXDBAHSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of human recombinant PTPepsilon
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 660, ALogP 9.52, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc4c(c3)OCO4)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IBIICFQQAQDOQU-SQEASMPCSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of human recombinant PTPepsilon
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 704.01, ALogP 9.25, HBA 5, HBD 3, PSA 105.09, QED 0.18
Compound (SMILES): CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-FFGRCDKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: BTFMCMVEUCGQDX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.58, ALogP 4.98, HBA 5, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): O=C(CCBr)N1CCN(C(=O)CCBr)CC1
InChIKey: NJBFOOCLYDNZJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.06, ALogP 1.23, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: NDACAFBDTQIYCQ-YVQXRMNASA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3125.64