lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: RGPKRUTUTPCAPZ-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 5.56, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: WAVJGCCRPYAHLF-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 358.44, ALogP 1.92, HBA 5, HBD 2, PSA 108.45, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-XKNYDFJKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-KATARQTJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN
InChIKey: IQDBJMFMTDQDMI-GUBZILKMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 265.32, ALogP 0.25, HBA 5, HBD 2, PSA 144.9, QED 0.31
Compound (SMILES): Nc1nc(OC(c2sccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: MCBFYQXJYBEXHO-OOJLDXBWSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 504.49, ALogP 4.68, HBA 8, HBD 3, PSA 137.49, QED 0.31
Compound (SMILES): CCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCCNC3)c(NC(N)=O)s2)c1
InChIKey: VQZOFFVCEALYHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC#N)CC2)cc1)C(F)(F)F
InChIKey: IHSUMNRQVFTRRP-XERREHJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.46, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.73
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](F)CC2)cc1)C(F)(F)F
InChIKey: MCQZOJFPSRKRQW-MPGHIAIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.39, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: UNLFTWXGUFGGQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 3.68, HBA 4, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1
InChIKey: KTVGKRKFCUTGRP-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 408.59, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: LCFJOEIQNLYLND-UKILVPOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 386.54, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(C1CCOC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: PMFUHYJZGKCNDL-AXUWQRLWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 380.53, ALogP 3.22, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIKey: BWTSVKZIQSCLAT-KRWDZBQOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.3, ALogP 4.45, HBA 4, HBD 5, PSA 144.83, QED 0.33
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLRNOBHCDGERDN-IBGZPJMESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha in HepG2 cells assessed as inhibition of forskolin-induced glycogenolysis after 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.46, ALogP 3.76, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: SFRQIPRTNYHJHP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.49, ALogP 4.12, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: WPBWKKIZKTUNIP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intracellular calcium level by cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.5, ALogP 3.98, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: QAXBLMRSELOUNT-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.46, ALogP 2.21, HBA 6, HBD 2, PSA 157.21, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-IMSYWVGJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: NIEOSVALBWLZSH-VBOOUTDYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 517.64, ALogP 6.43, HBA 5, HBD 1, PSA 122.12, QED 0.12
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1
InChIKey: JRGWJCOGZPLJDY-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 391.48, ALogP 3.55, HBA 5, HBD 2, PSA 130.91, QED 0.31
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: RAWNXBFPDHQTHO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 498.43, ALogP 4.68, HBA 5, HBD 2, PSA 73.07, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: ZPFVOMYXTKCCLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 462.5, ALogP 4.32, HBA 5, HBD 3, PSA 75.97, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccco2)cc1
InChIKey: OVKOMSNTGWCNNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.54, ALogP 5.15, HBA 5, HBD 0, PSA 60.5, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1
InChIKey: JGHRNJBYOYKUKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.6, ALogP 4.93, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1
InChIKey: OOYWJMMDIGXFRM-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.57, ALogP 4.69, HBA 5, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCO2)cc1
InChIKey: OOYWJMMDIGXFRM-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.57, ALogP 4.69, HBA 5, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)c1ccc(Br)cc1
InChIKey: OFOGDXCHHOPATD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.16, ALogP 3.97, HBA 1, HBD 1, PSA 26.02, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZHNBEQRHEJAAIE-XDTLVQLUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.21, ALogP 2.45, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)c1ccc(-c2ccncc2)cc1
InChIKey: HIXXCYWJKRZOBR-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 310.35, ALogP 4.27, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: SQHWWYKSRGJAKT-KKXDTOCCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)c1ccc(-c2ccncc2Cl)cc1
InChIKey: VNBJBRMNEWHOQK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.79, ALogP 4.92, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: XWKBMXDFQAXMDP-QITLCBANSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.85, ALogP 3.4, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21
InChIKey: TUEUOKHPXFAOIV-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 by luciferase assay
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 274.32, ALogP 3.67, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C#N)cc3)cc1OC2(C)C
InChIKey: JGPAPPSJELZZOC-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 387.52, ALogP 6.2, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(C#N)c3)cc1OC2(C)C
InChIKey: FJPRUUVKOOCALO-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 387.52, ALogP 6.2, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C(N)=O)cc3)cc1OC2(C)C
InChIKey: ZONHXSALQBZLPW-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 405.54, ALogP 5.43, HBA 3, HBD 2, PSA 72.55, QED 0.67
Compound (SMILES): COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIKey: HZQHAAFWVRDHMZ-JKSUJKDBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium Nav1.5 channel assessed as inhibition of late sodium current elicited at -30 mV from holding potential of -90 mV
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.56, ALogP 4.57, HBA 5, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 29999.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): O=S(=O)(O)Oc1cccc2cccc(Nc3ccccc3)c12
InChIKey: XCXVLPCQWWFEQW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.35, ALogP 3.77, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1C
InChIKey: OASYXJZGABKMRD-NNLJWKLDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.53, ALogP 4.5, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO
InChIKey: NJSVKCVXSOFHRQ-IYSOMAHNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 380.53, ALogP 3.47, HBA 4, HBD 2, PSA 56.59, QED 0.8
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIKey: BIPYJOQSCUNINC-KDXIVRHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.51, ALogP 3.23, HBA 4, HBD 2, PSA 56.59, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIKey: RWXTYWYNQMAVCA-YPVJZLTNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.5, ALogP 3.37, HBA 4, HBD 2, PSA 56.59, QED 0.8
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)CCc2cccnc21
InChIKey: ADMTUTZDAMUJSX-PZQWHJIPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.91, ALogP 3.71, HBA 4, HBD 2, PSA 56.59, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WQKGOLGYPXZSSX-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCNCC2)cc1
InChIKey: MNEIHVZSHOPLCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.61, ALogP 4.51, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)C(=O)N1CC[C@H](F)C1
InChIKey: HCWQQSWFRBRXFB-IUCAKERBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 275.35, ALogP -0.19, HBA 4, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIKey: YRTXLWSNMNSSQR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.38, ALogP 2.22, HBA 7, HBD 1, PSA 78.27, QED 0.85
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: YTFRDKYCZHOSMM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): FC1(F)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C1
InChIKey: PXLDHSKDCUXBTE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 629.72, ALogP 6.76, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCCCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: RYUMJRVPFLUECC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 607.77, ALogP 6.91, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCOCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: JAMBSYYIFVKXOS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.74, ALogP 5.76, HBA 9, HBD 1, PSA 108.84, QED 0.24
Compound (SMILES): OC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DVAZWOXQVNJJPK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 623.77, ALogP 5.88, HBA 9, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
InChIKey: ZOAZOJRIZYTSSL-WMPKNSHKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 637.79, ALogP 6.53, HBA 9, HBD 1, PSA 108.84, QED 0.21
Compound (SMILES): O=S1(=O)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: BUBLIDZZMNUPQQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 657.8, ALogP 5.15, HBA 10, HBD 1, PSA 133.75, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1
InChIKey: HUZZCXSPSDWSTD-WMPKNSHKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-RUZDIDTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): C[C@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: JXLMTKNUQUEKTP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: OIQCCSDAEMDIQV-IZZNHLLZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): CN(C)CCNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: DXXDEHCBUVTKSQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.77, ALogP 5.89, HBA 9, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): O[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: GEUJZAFEKBKRHA-WJOKGBTCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 624.75, ALogP 4.65, HBA 10, HBD 3, PSA 131.87, QED 0.23
Compound (SMILES): CN(C)C1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VGPHGBKROHTXGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.83, ALogP 6.45, HBA 9, HBD 1, PSA 102.85, QED 0.2
Compound (SMILES): c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: YSEFCBBQCYGIKD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.7, ALogP 6.1, HBA 9, HBD 1, PSA 114.19, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YFWVAYGDSFKIJW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 650.79, ALogP 5.59, HBA 9, HBD 1, PSA 119.92, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CZZAPGYQDMJOEO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 686.85, ALogP 5, HBA 10, HBD 1, PSA 136.99, QED 0.23
Compound (SMILES): CN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: FKIRVEJKZMAERK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 679.83, ALogP 5.72, HBA 9, HBD 1, PSA 123.16, QED 0.23
Compound (SMILES): CN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: IPKCBFKZZCKGDL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 693.86, ALogP 5.13, HBA 10, HBD 1, PSA 123.16, QED 0.22
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: CLGHRVKBVKFOQI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 646.76, ALogP 5.53, HBA 11, HBD 1, PSA 130.32, QED 0.24
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RKJKVLYWYOKZCG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nnc(-c8ccccn8)[nH]7)CC6)cc5)nc4n3)CC2)C1
InChIKey: QIMZVHOQNSASMQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 677.86, ALogP 5.35, HBA 10, HBD 1, PSA 106.09, QED 0.23
Compound (SMILES): CN1CCN(c2nccc3nc(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)c(-c4ccccc4)cc23)CC1
InChIKey: VFTXTBSPGBSZBO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): CN1CCN(c2nccc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc23)CC1
InChIKey: PZFNMEWHFCZOJU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): CN1CCN(c2cc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3cn2)CC1
InChIKey: HGJRXEBEESPYHD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): O=C1C=C(c2ccccc2)CCC1
InChIKey: DIELDZAPFMXAHA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.23, ALogP 2.82, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): Cc1ccccc1[C@H]1CCN(C[C@@H]2Cc3cccnc3[C@@H](O)C2)C[C@@H]1O
InChIKey: UECVBKMBWUTOOU-DBOLQNLKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 2.84, HBA 4, HBD 2, PSA 56.59, QED 0.89
Compound (SMILES): CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
InChIKey: DKNDOKIVCXTFHJ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.38, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: BTGVFQXCQFVKOT-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.46, ALogP 5.27, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3(C(F)(F)F)CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JHBJKRQQEIQKHE-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 603.44, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1
InChIKey: PKQRYUSYILGVOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.02, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: VRVONDCSZOZMRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 391.34, ALogP 4.94, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: OVPYRUXSNJNEFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.35, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: BVRSVBDDYFIPRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.53, ALogP 4.71, HBA 5, HBD 3, PSA 75.97, QED 0.28
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: BEQHOOCNSMRQCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 468.41, ALogP 4.8, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCCN2)cc1
InChIKey: JOXLFIXMIHXCKT-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.61, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1
InChIKey: JOXLFIXMIHXCKT-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.61, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2C)cc1
InChIKey: LYOSBZRAIUENPE-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 4315 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCN2C)cc1
InChIKey: WAVFWCJMJRGYQT-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.61, ALogP 4.6, HBA 5, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N1CC[C@H](F)C1
InChIKey: ILJYUXRUUMGHRE-DCAQKATOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 287.33, ALogP -0.74, HBA 4, HBD 2, PSA 86.87, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CO)Cc1cc(F)ccc1F
InChIKey: FNEPOABJDPGRRE-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.33, ALogP 1.21, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): Cc1noc(C(=O)C[C@H](N)C(=O)N2CC[C@H](F)C2)n1
InChIKey: FOFPDYSBLRYOQR-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 270.26, ALogP -0.15, HBA 6, HBD 1, PSA 102.32, QED 0.76
Compound (SMILES): Cc1noc(C(=O)C[C@H](N)Cc2cc(F)ccc2F)n1
InChIKey: OHOWADHPVGTMDK-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.26, ALogP 1.8, HBA 5, HBD 1, PSA 82.01, QED 0.84
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: FQCMIMYFHWLFTJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(O)NC2=O)cc(OC)c1OC
InChIKey: IINDUQOQNFCDNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.4, ALogP 2.55, HBA 5, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): COc1cc(C2=C(c3cn(COCC[Si](C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: OBFNFWMFLWGMPB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human recombinant EPHB4
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 494.66
Compound (SMILES): COCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: FXOKLOPGTMWYLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.45, ALogP 3.31, HBA 6, HBD 1, PSA 70.95, QED 0.65
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
InChIKey: JWRFFRGIXWVGLV-PTLICHBZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.89, ALogP 3.32, HBA 4, HBD 2, PSA 56.59, QED 0.84
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): C[C@H]1NC[C@@H]2C[C@@]21c1cccs1
InChIKey: SEQRAZXYPUNDKM-WEDXCCLWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC2CC2(c2cccs2)C1
InChIKey: MHZRWPXTIYCXRZ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 179.29, ALogP 1.95, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(C23CNCC2C3)cc1
InChIKey: HYXPTPHIWQWOQF-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 159.23, ALogP 1.55, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): FC12CNCC1(c1ccccc1)C2
InChIKey: OSYUYUPNSGSVAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 177.22, ALogP 1.64, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC1(C)C2CNCC21c1ccccc1
InChIKey: GCPODIFNAITRSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): c1ccc([C@@H]2[C@H]3CNC[C@]32c2ccccc2)cc1
InChIKey: MVCAANSQOXMPQN-ZACQAIPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 235.33, ALogP 2.94, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-GZMMTYOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): COc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: XWMACLNQDPPMDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.59, ALogP 4.31, HBA 7, HBD 1, PSA 62.75, QED 0.69
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: LQBROJKIGRWRDQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.48, ALogP 4.44, HBA 4, HBD 3, PSA 66.74, QED 0.42
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: JYKXGGXAKPOFML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 229.28, ALogP 2.9, HBA 2, HBD 1, PSA 49.93, QED 0.82
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: TUYGGVAJDAZCIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 319.4, ALogP 4.49, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): CCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: NAGYYVWENUNCDU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 305.38, ALogP 4.1, HBA 2, HBD 1, PSA 49.93, QED 0.72
Compound (SMILES): O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: DHWTVCHLMXAWGK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 345.44, ALogP 4.88, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CCc3ccccc3)cc2c1=O
InChIKey: ULMLVGYYGWVNSC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 333.43, ALogP 4.69, HBA 2, HBD 1, PSA 49.93, QED 0.64
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CCCc3ccccc3)cc2c1=O
InChIKey: VMKZXEMKFBINKN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 347.46, ALogP 5.08, HBA 2, HBD 1, PSA 49.93, QED 0.58
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccc4ccccc4c3)cc2c1=O
InChIKey: OKOKWNYOLUGIGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.46, ALogP 5.65, HBA 2, HBD 1, PSA 49.93, QED 0.45
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccncc3)cc2c1=O
InChIKey: RKXGEVUMNLOCDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3cccnc3)cc2c1=O
InChIKey: LTRYPGNCHZSXSI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccccn3)cc2c1=O
InChIKey: KKXPFXBGMGQSMA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3cccnc3)cc2c1=O
InChIKey: LHGSGTVATLBNGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.43, ALogP 4.28, HBA 3, HBD 1, PSA 62.82, QED 0.7