lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: YHFYIWRVJLIUGZ-FYYUSBCQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 178.7 nM (pChEMBL 6.75)
Descriptors: MW 413.54, ALogP 3.65, HBA 4, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): COCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: YXRXOBOTFASVBH-QLXIDDQXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 296.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 400.49, ALogP 3.73, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): C=Cn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: DZYLBHVHVUMDOC-HVQVANDDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 3572.6 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.45, ALogP 4.19, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(F)ccc2c1=O
InChIKey: DCAQOIFRIIZYDR-FYYUSBCQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 398.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.52, ALogP 3.86, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): Cn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MJLVEHGDNFWHFO-XKIQXPFDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 1866.9 nM (pChEMBL 5.730000019073486)
Descriptors: MW 446.62, ALogP 5.63, HBA 4, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: ACXACDPGDPECRB-QAFNWWFMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 181.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.64, ALogP 6.12, HBA 4, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: VXNKJKLELURPEJ-RESCNRSOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.67, ALogP 6.51, HBA 4, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: WYIWVXGKQYHCQT-HZFOSRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 488.7, ALogP 6.9, HBA 4, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: CREVZVPNRPJMGM-YZKLRPOOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 502.72, ALogP 7.29, HBA 4, HBD 1, PSA 51.1, QED 0.33
Compound (SMILES): Cc1cccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@]3(C)C4)c(=O)c3ccc(Sc4ccccc4)cc32)c1
InChIKey: QJMDAWQCQFXIKI-HZQOUZEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 669.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.74, ALogP 7.45, HBA 4, HBD 1, PSA 51.1, QED 0.28
Compound (SMILES): CN(C)CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: VVTHOFKODCZWHN-HZFOSRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.71, ALogP 5.66, HBA 5, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): COCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: KOPJCFFPLXQVSA-RESCNRSOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.67, ALogP 5.74, HBA 5, HBD 1, PSA 60.33, QED 0.46
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCSc2ccccc2)c2cc(Sc3ccccc3)ccc2c1=O
InChIKey: KTGFGPPGPOJURC-MGJZLRMMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 596.86, ALogP 8.67, HBA 5, HBD 1, PSA 51.1, QED 0.15
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(Sc3ccccc3)ccc2c1=O
InChIKey: MOUPSUCXVQAACD-HZFOSRTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.7, ALogP 5.87, HBA 5, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1c[nH]c2cc(F)ccc2c1=O
InChIKey: VBTVWXNUTAZMAY-BPHOSAEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.88
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(-c3ccccc3)cc21
InChIKey: KOBWCKPPQPCMSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 493.43, ALogP 7.1, HBA 3, HBD 1, PSA 51.1, QED 0.27
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Br)cc21
InChIKey: UMKFVXMUJDDMEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 496.23, ALogP 6.19, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: SDZZJJQUJLEACD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.57, ALogP 5.48, HBA 4, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NN(C)C)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: ANRGGDLWBIOPIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.56, ALogP 4.55, HBA 5, HBD 1, PSA 54.34, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC(CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: GVRGHSATAUDCBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.59, ALogP 4.84, HBA 5, HBD 2, PSA 71.33, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)N2CCC[C@H]2C(N)=O)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MNDIRIBQUNTRFA-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 463.6, ALogP 4.43, HBA 5, HBD 1, PSA 85.4, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC2CN3CCC2CC3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: QEUJSKQTXPXUFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 151.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.66, ALogP 5.17, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: ZQSCPHDJBUPVLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.62, ALogP 5.47, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NOCc2ccccc2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: YFCBEUZEPPCELQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.61, ALogP 6.2, HBA 5, HBD 1, PSA 60.33, QED 0.22
Compound (SMILES): CCCCCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: YZNSJNQGGXJZLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.65, ALogP 4.4, HBA 6, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NOC)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: XENACOZTWJREAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 396.51, ALogP 4.63, HBA 5, HBD 1, PSA 60.33, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MDUHZJCHFSUEGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 525.5, ALogP 7.58, HBA 4, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): O=C(NN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c2cc(F)ccc2c1=O
InChIKey: AJVCQINLRUJBDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.85, ALogP 3.91, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): O=C(NN1CCCCC1)c1cn(-c2ccc(F)cc2)c2cc(Sc3ccccc3)ccc2c1=O
InChIKey: KQOFFAZTYIIJNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 5.41, HBA 5, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): Cc1c(F)ccc2[nH]c(=O)n(O)c12
InChIKey: VNADDDUZCKVGJU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.15, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2cccc(F)c2n1O
InChIKey: GYZUQJUQGIJMKJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): Cc1cccc2[nH]c(=O)n(O)c12
InChIKey: JMGKNOKYJOHYQE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1.CS(=O)(=O)O
InChIKey: KHJGBBQXNNFNOP-PFEQFJNWSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase Gyr B subunit by ATPase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.47, ALogP 3.38, HBA 6, HBD 4, PSA 125.05, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c([C@H]3CCCO3)c2[nH]1.[Na+].[Na+]
InChIKey: BSOLRSNBVIVVMJ-FMOMHUKBSA-L
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase Gyr B subunit by ATPase assay
Measurement: Ki < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 508.45, ALogP 3.5, HBA 7, HBD 5, PSA 171.58, QED 0.3
Compound (SMILES): N#Cc1ccccc1-c1cccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: XPHZEKIXYBLCLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of Tau phosphorylation by cell based assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.88, ALogP 5.33, HBA 2, HBD 2, PSA 68.68, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1
InChIKey: NEYKEIKLQXCGML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of Tau phosphorylation by cell based assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.88, ALogP 5.33, HBA 2, HBD 2, PSA 68.68, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ccccc2C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: FCSWXUCDKVWJEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of Tau phosphorylation by cell based assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 399.88, ALogP 5.33, HBA 2, HBD 2, PSA 68.68, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-VHJINFGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta 42 production by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: RPCBFFKQNDCPLJ-DGYQRUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 617.87, ALogP 4.83, HBA 8, HBD 3, PSA 106.48, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFYAAQBYMVYTQQ-AFWPQRMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.93, ALogP 4.94, HBA 9, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: PEYUKFMDCGZLQN-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: CZPMAKMWNUPPAW-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.38, ALogP 2.37, HBA 8, HBD 2, PSA 126.91, QED 0.66
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)Cn2cc(C(F)(F)F)nc2C(N)=N1
InChIKey: IZRCDGKIORKECW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.37, ALogP 3.52, HBA 7, HBD 2, PSA 103.12, QED 0.57
Compound (SMILES): NC1=N[C@@](c2cc(NC(=O)c3ccc(F)cn3)ccc2F)(C(F)F)Cn2ccnc21
InChIKey: DXPHAPFAZQLPMH-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.35, ALogP 2.69, HBA 6, HBD 2, PSA 98.19, QED 0.64
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: TUGLMYZSOPKJOA-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by diluted TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.56, ALogP 4.76, HBA 5, HBD 1, PSA 73.27, QED 0.43
Compound (SMILES): CCn1cc([C@]2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: VAUWUKVZPXCDOH-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by diluted TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.52, ALogP 4.26, HBA 6, HBD 1, PSA 97.06, QED 0.49
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C(F)F)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: GZUAKTAFZQGCMX-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by diluted TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.54, ALogP 5.39, HBA 5, HBD 1, PSA 73.27, QED 0.36
Compound (SMILES): CC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: GTAHYWCJADHESY-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by diluted TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.56, ALogP 4.76, HBA 5, HBD 1, PSA 73.27, QED 0.43
Compound (SMILES): CN1C(=O)CC2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CC3(CC[C@@H]12)OCCO3
InChIKey: GDKALKZMSYCZMM-HHIIEYADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated amyloid beta (1 to 40) production after 48 hrs by cell based HTRF immunoassay
Measurement: IC50 = 3083.85 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.94, ALogP 3.82, HBA 6, HBD 1, PSA 86.38, QED 0.66
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1OC[C@H](OCC3CC3)C[C@@H]12
InChIKey: ZPBOQODCXCRRAT-WOHDYEKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated amyloid beta (1 to 40) production after 48 hrs by cell based HTRF immunoassay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.92, ALogP 3.49, HBA 7, HBD 1, PSA 88.19, QED 0.78
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1OC[C@H](OCC3CC3)C[C@@H]12
InChIKey: ZPBOQODCXCRRAT-JGMWDMSASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated amyloid beta (1 to 40) production after 48 hrs by cell based HTRF immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.92, ALogP 3.49, HBA 7, HBD 1, PSA 88.19, QED 0.78
Compound (SMILES): NC1=N[C@@]2(COCC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: ZASOWXQELAKJDI-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.47, ALogP 4.61, HBA 7, HBD 1, PSA 95.51, QED 0.43
Compound (SMILES): CC(C)(C)COc1cc(F)c2c(c1)[C@]1(COCCC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: AFJAHDBTQQSSKB-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 479.53, ALogP 5.58, HBA 6, HBD 1, PSA 78.96, QED 0.5
Compound (SMILES): NC1=N[C@@]2(CCOC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccc(F)c(F)c3)cc12
InChIKey: AXPJUDTYMWQLHT-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.47, ALogP 5.35, HBA 6, HBD 1, PSA 82.62, QED 0.38
Compound (SMILES): NC1=N[C@@]2(CCOC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCC(F)(F)C3)cc12
InChIKey: MXOSSLRLTNGTMQ-TZHIXCAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.49, ALogP 5.31, HBA 6, HBD 1, PSA 82.62, QED 0.5
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-HDVKRFLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 μg/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an 1050 of 150 nM.
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1
InChIKey: MQWMIBOBCNOFGX-TYRCWPPYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.96, ALogP 4.99, HBA 5, HBD 1, PSA 83.76, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(C)C(N)=N1
InChIKey: ZTHSMBOBTMQWJX-SCTJWGJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.49, ALogP 3.56, HBA 4, HBD 1, PSA 59.97, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
InChIKey: BQDUISPSAOQZDJ-JOECNLHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.51, ALogP 3.84, HBA 5, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): CC#Cc1cccc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: YNWCSWFGCSURHN-HAOYJSTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.55, ALogP 4.84, HBA 4, HBD 1, PSA 59.97, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1
InChIKey: UMCUVZSSUIPNCL-SCTJWGJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.38, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.72
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1
InChIKey: OIEDCASQCHKJPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 414.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.09, QED 0.76
Compound (SMILES): CCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: OYVJXWZSTBCONR-HAOYJSTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.56, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.71
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)c(F)c(C#N)c3)cc1C21N=C(C)C(N)=N1
InChIKey: FMNVIPHETSINMI-SSEMJGATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by TR-FRET assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 450.95, ALogP 5.13, HBA 5, HBD 1, PSA 83.76, QED 0.69
Compound (SMILES): OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1
InChIKey: WLLOFQROROXOMO-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at rat 5HT4L receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 432.52, ALogP 2.63, HBA 8, HBD 1, PSA 86.42, QED 0.71
Compound (SMILES): COCc1cccc(NS(=O)(=O)c2ccc(C)c(N3CCNCC3)c2)c1
InChIKey: QSZKEUGVLSYSFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 375.49, ALogP 2.35, HBA 5, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): COCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCNCC3)c2)c1
InChIKey: XEWJSSOUGIQHGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 391.49, ALogP 2.05, HBA 6, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(COC)c2)cc1N1CCNCC1
InChIKey: VBFRXQBMSSEOJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COCc1ccccc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1
InChIKey: ZTMYJYSKGFWVSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 391.49, ALogP 2.05, HBA 6, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): CCOCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCNCC3)c2)c1
InChIKey: VCHLZJWEELECGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(COCC(F)(F)F)c2)cc1N1CCNCC1
InChIKey: MJYDGFTWGILHRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 459.49, ALogP 2.98, HBA 6, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): COCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCN(C)CC3)c2)c1
InChIKey: DOUQOUQFLYLBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 2.39, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(C)OC)c2)cc1N1CCNCC1
InChIKey: PYQSCEKRHWKBEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 405.52, ALogP 2.61, HBA 6, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): COCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCCNCC3)c2)c1
InChIKey: PIIQTCCHANWXRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 405.52, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): COCc1cccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCNCC3)c2)c1
InChIKey: WWBWBEHDTQUBQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 405.52, ALogP 2.08, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): COCc1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCNCC3)c2)cc1
InChIKey: WUZHRNQRXOPBCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 391.49, ALogP 2.05, HBA 6, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COCc1ccccc1NS(=O)(=O)c1ccc(C)c(N2CCNCC2)c1
InChIKey: RFVGCLFTYQHKNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 375.49, ALogP 2.35, HBA 5, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2COC)cc1N1CCNCC1
InChIKey: LUBROSQLKZJSRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-lysergic acid diethylamine from human recombinant 5-HT6 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 405.52, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@H](O)CO)cc1C2=O
InChIKey: VKULQTRXCPMGOH-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1
InChIKey: XOFVKXUECVHKCQ-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@@H](O)CO)cc1C2=O
InChIKey: VKULQTRXCPMGOH-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): Nc1ccccc1Nc1ccc2c(=O)c3cc(OCCN4CCOCC4)ccc3ccc2c1
InChIKey: TZGYLMFRYGHMKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.53, ALogP 4.39, HBA 6, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCO)cc21
InChIKey: BEBRVWJJIIYATD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.41, ALogP 4.41, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCO)cc21
InChIKey: TWIULMFSTMZSOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.43, ALogP 4.8, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC3CCOCC3)cc21
InChIKey: QTWBAWAPDYWZAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.47, ALogP 5.6, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIKey: FJHQQGSCEFCSHX-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Affinity Phenotypic Cellular interaction (Western Blot (HSP27 phosph. in anisomycin treated HeLa cells)) EUB0000717a MAPK14
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIKey: FJHQQGSCEFCSHX-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC1(C)OC[C@@H](CCOc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIKey: BKHGCDURFJKMTQ-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.52, ALogP 5.96, HBA 5, HBD 1, PSA 56.79, QED 0.47
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC[C@@H](O)CO)cc21
InChIKey: VUFOQXTUIJWPGY-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.46, ALogP 4.16, HBA 5, HBD 3, PSA 78.79, QED 0.52
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIKey: VFNIKEKVRPXGNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.51, ALogP 4.75, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21
InChIKey: YWWABRLUOWPDEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.54, ALogP 5.14, HBA 5, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Oc3ccc(F)cc3F)cc1CC2
InChIKey: XLMWKZGYLZEBNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.36, ALogP 5.1, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIKey: PVXMSPLLVGGXHP-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.42, ALogP 3.82, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIKey: LVARUIZCDVXQRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.5, ALogP 4.8, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: BVKCZFZNSABENW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCO)ccc21
InChIKey: LDBMJCSVGMMCCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.41, ALogP 4.41, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCCO)ccc21
InChIKey: PDSVIRQLZJIRRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.43, ALogP 4.8, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)CCc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: BSJHGNQUVPKGIL-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OC[C@H](O)CO)ccc21
InChIKey: JRCIIGGTYWLOSY-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)CCc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: BSJHGNQUVPKGIL-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OC[C@@H](O)CO)ccc21
InChIKey: JRCIIGGTYWLOSY-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21
InChIKey: YOCYDVFBHDTJQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.51, ALogP 4.75, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: BZFJENNTTOAOKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.41, ALogP 4.35, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)CCc2cc(Nc4ccccc4N)ccc2C3=O)O1
InChIKey: HZALJZIIPRDRDR-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1cc(OC[C@H](O)CO)ccc1C2=O
InChIKey: JMLGHHJFDZQXGM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): COc1cccc2c1CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: LOONNPLXFHJQBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(O)cccc21
InChIKey: XASOPRZISFGGAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.35, ALogP 4.74, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c1cccc2C1CCOCC1
InChIKey: GLICAAYPBGPYFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.47, ALogP 5.93, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC1(C)OC[C@H](COc2cccc3c2CCc2cc(Nc4ccc(F)cc4F)ccc2C3=O)O1
InChIKey: AATVMRZKNFUAQQ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OC[C@H](O)CO)cccc21
InChIKey: WQUSMIJKIQMFBG-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCCN3CCOCC3)cccc21
InChIKey: IWACQLNFRCERFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.51, ALogP 4.75, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1cccc2c1CCc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: BYHKKYDYZBJRRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.41, ALogP 4.35, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): CC1(C)OC[C@H](COc2cccc3c2CCc2cc(Nc4ccccc4N)ccc2C3=O)O1
InChIKey: VYXVBYMAOYZQLU-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1c(OC[C@H](O)CO)cccc1C2=O
InChIKey: UMPBALFPJQPDCE-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1N1CCN(c2ccccc2)CC1
InChIKey: DRLIUXPFNZYGQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.55, ALogP 4.73, HBA 6, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): CN(CCCCCN(C)c1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O)Cc1ccccc1
InChIKey: IOZXVPRYPZPTHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 517.68, ALogP 6.14, HBA 6, HBD 0, PSA 54.26, QED 0.2
Compound (SMILES): CN(CCCCCCCCN(C)c1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O)Cc1ccccc1
InChIKey: QSCUQGSALNRSCA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 559.76, ALogP 7.31, HBA 6, HBD 0, PSA 54.26, QED 0.13