lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet kinase
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: GTXFFNURYUQKEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIKey: BQWUBCRDJPIJAT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.34, ALogP 4.11, HBA 5, HBD 3, PSA 87.14, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human N-terminal FLAG-tagged GPR84 receptor stably expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant cKit by radiometric assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of recombinant PKCgamma by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 765.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: GTXFFNURYUQKEA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 23.07 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human N-terminal epitope tagged/C-terminal eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 15 mins followed by [35S]GTPgammaS addition and measured 45 mins by liquid scintillation spectrometric method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 1842 nM (pChEMBL 5.735000133514404)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of E2K2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha by scintiplate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human N-terminal epitope tagged/C-terminal eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cell membranes assessed as inhibition of forskolin-induced cAMP production measured after 30 mins by HTRF assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant Rsk2 by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29