lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(C)CN3)cc1OC
InChIKey: UCAIRVAHANJBTH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.46, ALogP 1.98, HBA 7, HBD 2, PSA 71.52, QED 0.79
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(CC(C)C)CN3)cc1OC
InChIKey: ZQZRSGVEEBFWSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.54, ALogP 3.01, HBA 7, HBD 2, PSA 71.52, QED 0.69
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(C(C)C)CN3)cc1OC
InChIKey: RPFKIFDEHDLJIO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCC3)ccc1C2=O
InChIKey: CMULQNKJKAJXOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.44, ALogP 3.04, HBA 6, HBD 2, PSA 84.14, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(CNN3CCCC3)ccc1C2=O
InChIKey: YYYIDTIJNXZLBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 389.43, ALogP 3.18, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): CN(C)CCN(C)Cc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: KQGKBJVLEOOULK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.49, ALogP 2.93, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LMXGOWNIGCDDEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JCEDSXSLRLILCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.51, ALogP 2.82, HBA 3, HBD 3, PSA 73.47, QED 0.75
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(Cc2ccccc2)CN3)cc1OC
InChIKey: MPGYLBUVNALILU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.55, ALogP 3.55, HBA 7, HBD 2, PSA 71.52, QED 0.55
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=S)CN(c2ccccc2)CN3)cc1OC
InChIKey: ZXWOFRZNOXWCAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.53, ALogP 3.56, HBA 7, HBD 2, PSA 71.52, QED 0.59
Compound (SMILES): c1ccc(-c2nnn[nH]2)c(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)c1
InChIKey: AVFLPCCKTSYVRA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.51, ALogP 4.77, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3O)cc2)n1
InChIKey: TXDPUIMKHKWTSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 348.49, ALogP 5.55, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccccc2-c2ccc(CCC3N=CC(CC4CCCC4)=N3)cc2)S1
InChIKey: ZIJRQHVPSNVIQR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 445.59, ALogP 5.74, HBA 5, HBD 1, PSA 70.89, QED 0.59
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCC(=O)O)cc2)n1
InChIKey: PLYSMWJHSAZJFO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.53, ALogP 5.3, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2c(N)c3c(nc2nc1C)CCCC3
InChIKey: XGQUEKANWWMGAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.35, ALogP 2.58, HBA 5, HBD 1, PSA 78.1, QED 0.86
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2/C1=N/O
InChIKey: RAFWSIQGGUBJOQ-UJZLGWIISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.18, ALogP 3.32, HBA 6, HBD 3, PSA 116.86, QED 0.29
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1I
InChIKey: MCLDRTREOJASMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 575.66, ALogP 6.23, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HFDABXMRZCZJQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: KWNQLIKVSUPVBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.47, ALogP 2.57, HBA 6, HBD 1, PSA 92.42, QED 0.55
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: BAYXBWKQTLRHKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.52, ALogP 3.35, HBA 6, HBD 1, PSA 92.42, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: WJGBYZBWLQKBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.5, ALogP 3.01, HBA 6, HBD 2, PSA 101.21, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(=O)NCCN3CCOCC3)ccc1C2=O
InChIKey: HEXQGNRSPOMWKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.48, ALogP 2, HBA 7, HBD 2, PSA 110.44, QED 0.5
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(=S)[nH][nH]3)cc2)n1
InChIKey: BNGYBTOLZSFSOV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.64, ALogP 6.2, HBA 4, HBD 3, PSA 82.38, QED 0.25
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3ncn[nH]3)cc2)n1
InChIKey: VVQGNIINIQGJHM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 429.57, ALogP 5.54, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(N)n[nH]3)cc2)n1
InChIKey: ORZHWUMVNDRVKD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.58, ALogP 5.12, HBA 5, HBD 3, PSA 105.5, QED 0.31
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(C(F)(F)F)n[nH]3)cc2)n1
InChIKey: YINMOVMVQPJVPT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.57, ALogP 6.56, HBA 4, HBD 2, PSA 79.48, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: PCSRINCTRTWFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCN/C(=N\C#N)c3ccncc3)CC2)cc1
InChIKey: JTDDVTJRVWDJGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1
InChIKey: VOWPZTJZZPVECG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccncc3)CC2)c1C
InChIKey: RCTCARYVQPJDAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 376.51, ALogP 2.73, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCc3ccccc3C21.[I-]
InChIKey: NPWULEXPKWRKLY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.39, ALogP 3.34, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DNCGWEOXZZUXOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 542.72, ALogP 6.54, HBA 4, HBD 0, PSA 24.94, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: YFPJWCABOINEPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.75, ALogP 6.93, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: GQLRVZUEFPBQLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 308.32 nM (pChEMBL 6.510000228881836)
Descriptors: MW 570.78, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: WLXOCNXXBZJGFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 685.49 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.8, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: XIWZJWVJYRBFBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 612.86, ALogP 8.49, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
InChIKey: DPSGNUCYQIFAFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 4120.98 nM (pChEMBL 5.380000114440918)
Descriptors: MW 668.97, ALogP 10.05, HBA 4, HBD 0, PSA 24.94, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: KQKHLRSKYSKCMF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 392.64 nM (pChEMBL 6.409999847412109)
Descriptors: MW 586.82, ALogP 7.22, HBA 2, HBD 0, PSA 18.46, QED 0.17
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: LXCUFBQDAMQCRX-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 284.45 nM (pChEMBL 6.550000190734863)
Descriptors: MW 600.85, ALogP 7.61, HBA 2, HBD 0, PSA 18.46, QED 0.15
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: WZZGLMGDYJASRO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 150.66 nM (pChEMBL 6.820000171661377)
Descriptors: MW 614.87, ALogP 8, HBA 2, HBD 0, PSA 18.46, QED 0.14
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: DFMWLTZIBLDOJQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 277.33 nM (pChEMBL 6.559999942779541)
Descriptors: MW 642.93, ALogP 8.78, HBA 2, HBD 0, PSA 18.46, QED 0.12
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[I-].[I-]
InChIKey: GXXDUVAPXRGWOG-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 120.78 nM (pChEMBL 6.920000076293945)
Descriptors: MW 699.04, ALogP 10.34, HBA 2, HBD 0, PSA 18.46, QED 0.09
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: OGFANFTYHBKIPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 4819.48 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.81, ALogP 6.78, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(OCCCCCCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
InChIKey: XUHIMIGMTWKPCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 644.94, ALogP 8.73, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZWNCAKMAGNICNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.59, ALogP 6.18, HBA 0, HBD 2, PSA 39.34, QED 0.21
Compound (SMILES): CCC[n+]1ccc2c(c1)[nH]c1ccccc12.[I-]
InChIKey: MUASLNFMPGFPJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 2306.75 nM (pChEMBL 5.639999866485596)
Descriptors: MW 211.29, ALogP 3.02, HBA 0, HBD 1, PSA 19.67, QED 0.63
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FJWFOQIEWIFMGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 429.54 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.45, ALogP 4.23, HBA 0, HBD 2, PSA 39.34, QED 0.44
Compound (SMILES): CSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: MVLQCQWQFNEMPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 495.86, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CS(=O)(=O)c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XHUGETFAQBCPHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 527.86, ALogP 5.03, HBA 6, HBD 1, PSA 84.3, QED 0.5
Compound (SMILES): CN1CCC(N(C)C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: HLCGQIDKBLKLOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 427.51, ALogP 3.1, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: ZUNBFPQTZYAJAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.54, ALogP 3.54, HBA 6, HBD 2, PSA 101.21, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(=O)N3CCNCC3)ccc1C2=O
InChIKey: HIPQFJMNAUZMJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 385.43, ALogP 1.98, HBA 6, HBD 2, PSA 101.21, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: WEDKBAZTBXZYBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.45, ALogP 2.32, HBA 6, HBD 1, PSA 92.42, QED 0.56
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(=O)[nH][nH]3)cc2)n1
InChIKey: GYPRMKOUJUFZMB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.57, ALogP 4.83, HBA 4, HBD 3, PSA 99.45, QED 0.33
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nnn[nH]3)cc2)n1
InChIKey: BOVVZHBTPIUNQT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.56, ALogP 4.93, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3cnn[nH]3)cc2)n1
InChIKey: UQZBJCNYORYKRJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.57, ALogP 5.54, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc3c(c2)CNC(=O)c2ccccc2-3)n1
InChIKey: JZENRQDCHZVCPF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.53, ALogP 5.08, HBA 2, HBD 2, PSA 57.78, QED 0.62
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: QWWKCOGZLLLTJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: UYPUJSDZUUVYIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccncc1
InChIKey: LJJAWJHJMAAICB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.45, ALogP 3.13, HBA 5, HBD 1, PSA 67.55, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: JPCJGSJYXPPMAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)c([N+](=O)[O-])c1O
InChIKey: CSLAWHJQDDCLHD-DQEYMECFSA-N
Target: Anthranilate synthase component 1 (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P00898
Assay: Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-substrate-inhibitor complex
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 660.64, ALogP 1.47, HBA 10, HBD 6, PSA 264.08, QED 0.07
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])c(O)c2)C(N)=O)c1
InChIKey: KVORYJNZOZKTGQ-DQEYMECFSA-N
Target: Anthranilate synthase component 1 (SINGLE PROTEIN), Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UniProt: P00898
Assay: Inhibition of Salmonella Typhimurium anthranilate synthase trpE:trpD expressed in Escherichia coli BL21(DE3) coexpressing stop codon in trpD gene for encoding aminotransferase activity by spectrophotometry for enzyme-inhibitor complex
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 681.65, ALogP 1.3, HBA 11, HBD 6, PSA 258.75, QED 0.06
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZQDJNFRIOBCRAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 7655.97 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.48, ALogP 4.62, HBA 0, HBD 2, PSA 39.34, QED 0.42
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: DTMDLOPCAOQMRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.51, ALogP 5.01, HBA 0, HBD 2, PSA 39.34, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: GGYFQDWXLYHKHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 48.87 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.53, ALogP 5.4, HBA 0, HBD 2, PSA 39.34, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): CSc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HYQPTXFCPLFWMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 481.84, ALogP 5.96, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CSc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: NHUPNEJSRIUIAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CO
InChIKey: PHWDIDWKGGEYRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.8, ALogP 5.12, HBA 5, HBD 2, PSA 70.39, QED 0.53
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1
InChIKey: MWRVYQSMUIMRJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 417.44, ALogP 2.46, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: PUDOIQALSBSGES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.48, ALogP 2.71, HBA 6, HBD 1, PSA 92.42, QED 0.56
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1
InChIKey: LOSSCOJTSWWTQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.47, ALogP 2.85, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: QXJULKWSMKOTMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.51, ALogP 3.1, HBA 6, HBD 1, PSA 92.42, QED 0.54
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc3c(c2)CN(C)C(=O)c2ccccc2-3)n1
InChIKey: XYENAQYTNXESOG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.55, ALogP 5.43, HBA 2, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)n1
InChIKey: HBUOBPDQRHXPRD-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.54, ALogP 4.62, HBA 3, HBD 2, PSA 69.22, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3c3nnn[nH]3)cc2)n1
InChIKey: KMHOLOFSIVCMCJ-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.57, ALogP 4.42, HBA 5, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3c3ncn[nH]3)cc2)n1
InChIKey: SRPDIFMIAVWTAJ-OAQYLSRUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.58, ALogP 5.02, HBA 4, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCc4cn[nH]c43)cc2)n1
InChIKey: BZQGYQLMMTVEDK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.54, ALogP 4.98, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): N#C/N=C(\NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: VKIPDPMJPUTFRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 1.84, HBA 7, HBD 1, PSA 86.01, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: MRKVHYXTURZSHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat brain cortex after 30 mins liquid scintillation spectrometer
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.34, HBA 6, HBD 1, PSA 97.76, QED 0.36
Compound (SMILES): Cc1ccc(NC(N)=S)cc1
InChIKey: VXLFMCZPFIKKDZ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.25, ALogP 1.65, HBA 1, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): NC(=S)Nc1ccc(Cl)cc1
InChIKey: XVEFWRUIYOXUGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 186.67, ALogP 2, HBA 1, HBD 2, PSA 38.05, QED 0.66
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: LHAXNPPEAINBIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.61, ALogP 6.57, HBA 0, HBD 2, PSA 39.34, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: QBTXEEBPMJKTQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 125.03 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.64, ALogP 6.96, HBA 0, HBD 2, PSA 39.34, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: ZLPVFEMRBAFYQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 49.09 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.67, ALogP 7.35, HBA 0, HBD 2, PSA 39.34, QED 0.14
Compound (SMILES): CSc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CXDKSNHVDDMGGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.84, ALogP 5.96, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CSc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MDNGVPOVESSODT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.86, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CSc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KFAOTFNWDGDIGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.89, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIKey: XVUGJMRSDJSHFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylation of c-Met in human MKN45 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 552.48, ALogP 6.64, HBA 7, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2F)ccn1
InChIKey: QZPVUNCPIWFBDX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 499.42, ALogP 4.83, HBA 6, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: KSTJTXFKYKEBRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.42, ALogP 2.88, HBA 6, HBD 1, PSA 81.34, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O
InChIKey: GYGCSLNRCIBNMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.41, ALogP 3.02, HBA 6, HBD 1, PSA 81.34, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: HOQTXEAKDQLKNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.47, ALogP 3.66, HBA 6, HBD 1, PSA 81.34, QED 0.52
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O
InChIKey: OADIQRCNKQAJAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.46, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CC(C)N(CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O)C(C)C
InChIKey: DXHVDEOWTGAGFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 416.53, ALogP 4.43, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(N3CC[C@@H](N(C)C)C3)nc3ccccc32)cc1
InChIKey: ZCRCTVHOBQJBNB-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiology assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.47, ALogP 3.23, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21
InChIKey: VILNAIPEYFWQQH-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiology assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1cccc(NC(N)=S)c1
InChIKey: JODPVHLKQIOIIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 166.25, ALogP 1.65, HBA 1, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): NC(=S)NCCc1ccccc1
InChIKey: OFVGPHQYOCKLLM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.28, ALogP 1.06, HBA 1, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: CSHJJSRCJGDXLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 92.26 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.7, ALogP 7.74, HBA 0, HBD 2, PSA 39.34, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: PZTQVZIIOHONCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 21.63 nM (pChEMBL 7.670000076293945)
Descriptors: MW 504.72, ALogP 8.13, HBA 0, HBD 2, PSA 39.34, QED 0.12
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: FBCVLAOMAQDOQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 3140.51 nM (pChEMBL 5.5)
Descriptors: MW 496.61, ALogP 4.28, HBA 3, HBD 2, PSA 67.03, QED 0.2
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIKey: GRJCFVZPAQAKFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 323.48, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN(C(=O)CN1CCc2conc2CC1)C1CCCCC1
InChIKey: DKFPJVQUCNQTLS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 305.42, ALogP 2.26, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): CCN(CC(=O)NC1C2CC3CC(C2)CC1C3)C1CCCCC1
InChIKey: BGFPMHHVINUOLA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 318.51, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UJRJQNDIYCDCNX-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 276.42, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BSDCVOMOZRWDIN-DUTNFGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 262.4, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: FCQOLBPVQGCNCP-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIKey: LKHSVIZPSAOZJI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.58, ALogP 6.37, HBA 8, HBD 1, PSA 86.86, QED 0.27
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)cnn1-c1ccccc1
InChIKey: UVABKUWKYDJFPD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.64, ALogP 7.02, HBA 8, HBD 1, PSA 86.86, QED 0.22
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5)cc4F)c3s2)c1
InChIKey: JAHNZCXMCGWZMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.55, ALogP 6.07, HBA 8, HBD 1, PSA 86.86, QED 0.29
Compound (SMILES): C#CCn1c(Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: YRLCPWQSAKTTCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.43, ALogP 3.7, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): C#CCn1c(Cc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIKey: SLHMZODZQTWRLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.4, ALogP 3.44, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): C#CCn1c(C)nc2sc(C)c(C)c2c1=O
InChIKey: AGRWNSORBOAUIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 232.31, ALogP 2.02, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): C#CCn1c(C)nc2sc3c(c2c1=O)CCC3
InChIKey: CMMKUYQPYGCJOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 244.32, ALogP 1.89, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: DAOFCEWFDCXCFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 30 mins by scintillation counting
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.39, ALogP 3.25, HBA 4, HBD 0, PSA 34.89, QED 0.68