lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Fc1ccc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIKey: KATRCJGDNRGUPX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 344.42, ALogP 2.69, HBA 6, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): Cl.Fc1cccc2sc(N3CCNCC3COc3cccnc3)nc12
InChIKey: ABWJEIIFONCFKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.42, ALogP 2.69, HBA 6, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): Cl.Fc1cc(F)c2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIKey: MXHSBCKYMYQTPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.4, ALogP 2.83, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cl.c1cncc(OCC2CNCCN2c2nc3ncccc3s2)c1
InChIKey: HOADISQPOJUPOI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 327.41, ALogP 1.94, HBA 7, HBD 1, PSA 63.17, QED 0.79
Compound (SMILES): Cl.Clc1cnc2nc(N3CCNCC3COc3cccnc3)sc2c1
InChIKey: LLVCOYMJBSXQNG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.86, ALogP 2.6, HBA 7, HBD 1, PSA 63.17, QED 0.77
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCNCC1COc1cccnc1
InChIKey: CJFVRCLAMIBZJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 297.36, ALogP 1.57, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCNCC1COc1cccnc1
InChIKey: SGQFZOFXPFNTEQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.8, ALogP 2.23, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cl.O=C(Cc1ccccc1)N1CCNCC1COc1cccnc1
InChIKey: ANTMKBNLKOIZAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 311.38, ALogP 1.5, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)cc1)N1CCNCC1COc1cccnc1
InChIKey: IDIVLLSKLUTDHS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.83, ALogP 2.16, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(COc1ccccc1)N1CCNCC1COc1cccnc1
InChIKey: CHDCCHSKFNTLKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 327.38, ALogP 1.34, HBA 5, HBD 1, PSA 63.69, QED 0.87
Compound (SMILES): Cl.O=C(Nc1ccccc1)N1CCNCC1COc1cccnc1
InChIKey: ILXHWIXGTPYVMO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.37, ALogP 1.97, HBA 4, HBD 2, PSA 66.49, QED 0.91
Compound (SMILES): Cl.O=C(Nc1ccc(Cl)cc1)N1CCNCC1COc1cccnc1
InChIKey: LAPQXHIXLNPJHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.82, ALogP 2.62, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): Cl.O=C(Oc1ccccc1)N1CCNCC1COc1cccnc1
InChIKey: YKNNEQJHGBFXHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.36, ALogP 1.93, HBA 5, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): Cl.O=C(Oc1ccc(Cl)cc1)N1CCNCC1COc1cccnc1
InChIKey: LCDKIFARRBONDA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 347.8, ALogP 2.59, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): COc1ccc(OC(=O)N2CCNCC2COc2cccnc2)cc1.Cl
InChIKey: CBIFADZHFPXCGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.38, ALogP 1.94, HBA 6, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): Cl.O=C(Nc1cccc(Cl)c1)N1CCNCC1COc1cccnc1
InChIKey: TXEIJEKXGNNBKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.82, ALogP 2.62, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): Cl.O=C(Nc1ccc(Cl)c(Cl)c1)N1CCNCC1COc1cccnc1
InChIKey: UBXXQKJQLXGCIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.26, ALogP 3.27, HBA 4, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1.Cl
InChIKey: MPPWVVNATCJXEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 326.4, ALogP 2.27, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): Cl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCNCC1COc1cccnc1
InChIKey: BOJCWRSNIGYOSS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.37, ALogP 2.99, HBA 4, HBD 2, PSA 66.49, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1.Cl
InChIKey: RLGPWCBUEKATEA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.45, ALogP 3.09, HBA 4, HBD 2, PSA 66.49, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1.Cl
InChIKey: GYVJDAOHVCIKJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)N2CCNC[C@@H]2COc2cccnc2)cc1.Cl
InChIKey: GYVJDAOHVCIKJN-XFULWGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)N2CCNC[C@H]2COc2cccnc2)cc1.Cl
InChIKey: GYVJDAOHVCIKJN-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)N2CCNCC2COc2cccnc2)c1.Cl
InChIKey: LAXDTALIZUATTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)N1CCNCC1COc1cccnc1.Cl
InChIKey: KARKPMVBZDHSIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)c(OC)c1.Cl
InChIKey: AACVZUDANADSGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.43, ALogP 1.98, HBA 6, HBD 2, PSA 84.95, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1Cl.Cl
InChIKey: YXVBKPDMQWCFGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.84, ALogP 2.63, HBA 5, HBD 2, PSA 75.72, QED 0.84
Compound (SMILES): Cl.O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCNCC1COc1cccnc1
InChIKey: HAGIMNGTUWGKLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.37, ALogP 2.86, HBA 5, HBD 2, PSA 75.72, QED 0.81
Compound (SMILES): Cl.O=C(Nc1ccc(Br)cc1)N1CCNCC1COc1cccnc1
InChIKey: JKVCGKMUACCODJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.27, ALogP 2.73, HBA 4, HBD 2, PSA 66.49, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)N2CCNCC2COc2cccnc2)ccc1Br.Cl
InChIKey: DSBWLGAVGSZBLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.3, ALogP 3.04, HBA 4, HBD 2, PSA 66.49, QED 0.82
Compound (SMILES): Cl.O=C(Nc1ccc(Br)cc1F)N1CCNCC1COc1cccnc1
InChIKey: GGWDKUQZZHJDPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.26, ALogP 2.87, HBA 4, HBD 2, PSA 66.49, QED 0.82
Compound (SMILES): Cl.O=C(Nc1ccc(-c2ccccc2)cc1)N1CCNCC1COc1cccnc1
InChIKey: FVFZBMMMHMDOMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.47, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cl.O=C(c1ccccc1)c1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
InChIKey: ULCUTKYYKKNHQX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.48, ALogP 3.2, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): Cl.O=C(Nc1ccc2c(c1)CCO2)N1CCNCC1COc1cccnc1
InChIKey: MEKSKIQJWGIPCU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of biotinylated alpha-bungarotoxin binding to alpha7 nAChR in rat PC12 cells by FACS analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.41, ALogP 1.9, HBA 5, HBD 2, PSA 75.72, QED 0.88
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: ZCSQLTMELGWEIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cn1cc(CCOc2nccnc2-c2cncnc2)c2nc3ccccc3cc21
InChIKey: DRRKYESEMTWDAF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.43, ALogP 3.6, HBA 7, HBD 0, PSA 78.61, QED 0.46
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccc(F)cc3)cnc21
InChIKey: JVMLSZUJYQYGHY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.44, ALogP 4.94, HBA 5, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccc(Cl)cc3)cnc21
InChIKey: XATHRVHLWFINGI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 188.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.9, ALogP 5.46, HBA 5, HBD 0, PSA 52.83, QED 0.38
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccncc3)cnc21
InChIKey: HWUIDMFIUXLYEA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.44, ALogP 4.2, HBA 6, HBD 0, PSA 65.72, QED 0.46
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3nccnc3-c3cncnc3)cnc21
InChIKey: MGZOXDOELFBUDT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.43, ALogP 3.6, HBA 7, HBD 0, PSA 78.61, QED 0.46
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccc(F)cc3)cnc21
InChIKey: NNNUVDGRTRKVRL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.45, ALogP 5.55, HBA 4, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccc(Cl)cc3)cnc21
InChIKey: SUODVAFFTJZMSH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 592.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.91, ALogP 6.06, HBA 4, HBD 0, PSA 39.94, QED 0.35
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccncc3)cnc21
InChIKey: NEJYUBWTLOJWNV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 380.45, ALogP 4.81, HBA 5, HBD 0, PSA 52.83, QED 0.44
Compound (SMILES): Cn1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21
InChIKey: HBGATUHHGJXDEW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.44, ALogP 4.2, HBA 6, HBD 0, PSA 65.72, QED 0.46
Compound (SMILES): Cn1c2ccccc2c2cc(CCCOc3ncccc3-c3cccnc3F)cnc21
InChIKey: DQQCCJWBUXBZQY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 5936.8 nM (pChEMBL 5.230000019073486)
Descriptors: MW 412.47, ALogP 5.33, HBA 5, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): Cn1c2ccccc2c2cc(CCCOc3ncccc3-c3cncnc3)cnc21
InChIKey: DEXPALNJYHZNOE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 3217.2 nM (pChEMBL 5.489999771118164)
Descriptors: MW 395.47, ALogP 4.59, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): Cn1c2ccccc2c2cc(C3(COc4ncccc4-c4cncnc4)CC3)cnc21
InChIKey: VBGROGMZFVASFY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 971.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.48, ALogP 4.69, HBA 6, HBD 0, PSA 65.72, QED 0.42
Compound (SMILES): FC(F)n1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21
InChIKey: JFSHMCVQFGKMLC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.42, ALogP 5.06, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIKey: GVJAYGCCKFHJBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCAP cells assessed as inhibition of androgen-stimulated cell growth measured every 3 days
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 305.69, ALogP 3.17, HBA 4, HBD 1, PSA 50.94, QED 0.93
Compound (SMILES): CC(C)(O)c1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1
InChIKey: HLGOEVBVUBQZED-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCAP cells assessed as inhibition of androgen-stimulated cell growth measured every 3 days
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.24, ALogP 2.42, HBA 6, HBD 1, PSA 94.08, QED 0.69
Compound (SMILES): CC(C)(O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIKey: LMCQBAOUKWZVCS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCAP cells assessed as inhibition of androgen-stimulated cell growth measured every 3 days
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.24, ALogP 3.53, HBA 4, HBD 1, PSA 50.94, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-BLSNBFPRSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C\Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: APPIOIDSLGCBAD-ZYBMAYOESA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.32, ALogP 2.19, HBA 5, HBD 4, PSA 145.77, QED 0.37
Compound (SMILES): CC(C)=CCC[C@@]1(C)O[C@@H]1Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBSZAZUSOWBEMM-LKHPJOBMSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.32, ALogP 1.41, HBA 6, HBD 4, PSA 158.3, QED 0.27
Compound (SMILES): CC(C)=CCC[C@]1(C)O[C@@H]1Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBSZAZUSOWBEMM-WVNAYLIBSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzyme for 10 mins prior to substrate challenge for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.32, ALogP 1.41, HBA 6, HBD 4, PSA 158.3, QED 0.27
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc(-n3nccn3)c2)n1
InChIKey: NTTIWAXCPUSMSY-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 2.32, HBA 9, HBD 4, PSA 139.43, QED 0.39
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: JZLUCFJMWJDRIK-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: ZTMATBOBWAXBCV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.49, ALogP 3.53, HBA 6, HBD 5, PSA 124.51, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: KDXHNAAPPFDXHV-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.91, ALogP 3.88, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1ccc2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4nc[nH]c(=O)c34)c21
InChIKey: ZOWLYZDDVZVMPV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.49, ALogP 3.24, HBA 7, HBD 4, PSA 113.65, QED 0.42
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KLULJLHFQXPFIW-RNOORVPFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Hartley guinea pig brain membranes after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 471.6, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CC[C@@](O)(c1ccccc1)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: GVBLCFZJLSNDQD-JGSIVOCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 499.65, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@](O)([C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5)C(C)(C)C
InChIKey: DCOQKCYIWZVJMA-DKMGXXMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MCJYXNRYAYCDAR-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 501.67, ALogP 4.83, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cc(C)cc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JMCOUXKMURIBCQ-VTRXWXBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 515.69, ALogP 5.14, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZVZIAWYLQBHCMQ-HETHIKCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 493.67, ALogP 4.59, HBA 6, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccncc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XEBPZHOPFBWRJR-GVOMISRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 488.63, ALogP 3.92, HBA 6, HBD 2, PSA 75.05, QED 0.66
Compound (SMILES): Oc1ccc2[nH]cc(CCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: MRARYZFWVQTTTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.42, ALogP 3.24, HBA 3, HBD 2, PSA 42.5, QED 0.78
Compound (SMILES): Oc1ccc2[nH]cc(CCN3CCN(c4cccc5ccccc45)CC3)c2c1
InChIKey: LGZBUKYZDPMWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 371.48, ALogP 4.39, HBA 3, HBD 2, PSA 42.5, QED 0.56
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: LOTDLOJBMFOJNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.51, ALogP 4.7, HBA 3, HBD 2, PSA 42.5, QED 0.54
Compound (SMILES): CCc1[nH]c2ccc(O)cc2c1CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: GWGLLHWPHZQTLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 399.54, ALogP 4.95, HBA 3, HBD 2, PSA 42.5, QED 0.5
Compound (SMILES): Oc1cccc2c1CC(N1CCN(c3ccccc3)CC1)CC2
InChIKey: CEUYNVSERROQDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 308.42, ALogP 3.07, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CN(CCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: JJMOUOBHGDGIIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.43, ALogP 2.65, HBA 4, HBD 1, PSA 29.95, QED 0.92
Compound (SMILES): CN(CCN1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: SVAKGQQKDUUFNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.43, ALogP 2.85, HBA 5, HBD 0, PSA 52.86, QED 0.6
Compound (SMILES): CN(CCN1CCN(c2ccccc2)CC1)c1cccc(NS(C)(=O)=O)c1.Cl
InChIKey: DHRPMXZKJZDVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.54, ALogP 2.32, HBA 5, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): Oc1cccc(NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: CEHQAPDGUFUFDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 252.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 297.4, ALogP 2.63, HBA 4, HBD 2, PSA 38.74, QED 0.89
Compound (SMILES): Cl.Oc1cccc(CCCN2CCN(c3ccccc3)CC2)c1
InChIKey: PPOJMFWCWXKQAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.41, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: DJAHTVFQLSUHKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.46, ALogP 3.04, HBA 4, HBD 1, PSA 29.95, QED 0.88
Compound (SMILES): CN(CCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1
InChIKey: FCYNDYFSJFFFHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 375.52, ALogP 4.19, HBA 4, HBD 1, PSA 29.95, QED 0.7
Compound (SMILES): CN(CCCN1CCN(c2ccc3ccccc3c2)CC1)c1cccc(O)c1
InChIKey: UWBWDAJPEWLOCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 434.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.52, ALogP 4.19, HBA 4, HBD 1, PSA 29.95, QED 0.7
Compound (SMILES): Oc1cccc(CCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: JLGBWCJCJBCCQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 310.44, ALogP 3.54, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): Oc1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: QEPJEWZSJOXGTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 311.43, ALogP 3.02, HBA 4, HBD 2, PSA 38.74, QED 0.8
Compound (SMILES): Cc1cccc(N(C)CCCN2CCN(c3ccccc3)CC2)c1
InChIKey: TVXVCBFNYMQZAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 323.48, ALogP 3.64, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(F)c1
InChIKey: HDMPEDAGNHZLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.45, ALogP 3.47, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: XZOVMPAFDMDCLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 343.9, ALogP 3.99, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1
InChIKey: RHVLSWMDHSDALN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 388.35, ALogP 4.1, HBA 3, HBD 0, PSA 9.72, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(N(C)CCCN2CCN(c3ccccc3)CC2)c1
InChIKey: CJYNYHWPJXZSIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 366.51, ALogP 3.29, HBA 4, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(NS(C)(=O)=O)c1
InChIKey: FCESLTMWMZZGNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.56, ALogP 2.71, HBA 5, HBD 1, PSA 55.89, QED 0.74
Compound (SMILES): OCc1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: DFCMYZBVRKOZLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.46, ALogP 2.8, HBA 4, HBD 2, PSA 38.74, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: LNNCWDSIVUTSEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.47, ALogP 3.1, HBA 5, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): NC(=O)c1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: QIPSIKHBTZAWAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 338.46, ALogP 2.41, HBA 4, HBD 2, PSA 61.6, QED 0.76
Compound (SMILES): O=Cc1cccc(NCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: LBHZCKRGKKEXCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 323.44, ALogP 3.12, HBA 4, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CCCN(CCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: LIUWRFHKSQCDOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.51, ALogP 3.82, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): Oc1cccc(N(CCCN2CCN(c3ccccc3)CC2)c2ccccc2)c1
InChIKey: SZJGQQANLXMGJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.53, ALogP 4.74, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): Oc1cccc(N(CCCN2CCN(c3ccccc3)CC2)Cc2ccccc2)c1
InChIKey: OFXFSZOIQGIMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.55, ALogP 4.61, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: KHYNYEMJCKAURZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.59, ALogP 3.8, HBA 5, HBD 1, PSA 64.09, QED 0.56
Compound (SMILES): CN(CCCN1CCC(c2ccccc2)(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: AFDSSVNGSLDLQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 242.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.57, ALogP 5.3, HBA 3, HBD 1, PSA 26.71, QED 0.58
Compound (SMILES): CN(CCCN1CCC(N(c2ccccc2)c2ccccc2)CC1)c1cccc(O)c1
InChIKey: KZWBFLZOMGUUPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.58, ALogP 5.52, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): CN(CCCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: ONEQFEKVBZHFKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.48, ALogP 3.43, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CN(CCCCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: JPNXKIUJDVJICA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 353.51, ALogP 3.82, HBA 4, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): CN(CCCCCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1
InChIKey: GPZXZNYCPRXELC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.54, ALogP 4.21, HBA 4, HBD 1, PSA 29.95, QED 0.67
Compound (SMILES): CN(CCCCCCN1CCC(c2ccccc2)CC1)c1cccc(O)c1.Cl
InChIKey: NEKFBDFCNJFLIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 366.55, ALogP 5.27, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CN(CCCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl
InChIKey: BUJOJIZQNUJFRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.6, ALogP 5.36, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): CN(C(=O)CCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl
InChIKey: QDZASJHLCZFYMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 431.58, ALogP 4.89, HBA 4, HBD 1, PSA 47.02, QED 0.52
Compound (SMILES): CN(CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(O)c1.Cl
InChIKey: DXSYDYKVRGFRHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.53, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.55
Compound (SMILES): CCN(CCCCCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1.Cl
InChIKey: SOOLZJGSGYIGKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in HEK293 cells after 30 mins by microbeta counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.56, ALogP 4.6, HBA 4, HBD 1, PSA 29.95, QED 0.61