lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(Cl)c1
InChIKey: RRMMGPWIJZAAPT-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1C#N
InChIKey: YYDTZVXUNKZZKI-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 0, PSA 89.16, QED 0.32
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(Cc1ccccc1)c1ccccc1
InChIKey: HZQJCZKFAXBWBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.38, ALogP 4.4, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG current transfected in CHO cells by patch clamp assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCNC2=CC(=O)C(NCCCNCCCNC(=O)C(C)c3ccc(CC(C)C)cc3)=CC2=O)cc1
InChIKey: GAIPAIINDRQCBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 743.05, ALogP 5.06, HBA 8, HBD 6, PSA 140.46, QED 0.06
Compound (SMILES): CC1=C(CC(=O)NCCCNCCCNC2=CC(=O)C(NCCCNCCCNC(=O)CC3=C(C)/C(=C\c4ccc([S+](C)[O-])cc4)c4ccc(F)cc43)=CC2=O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: JLICOVVJIUJAMC-GWSDYOLYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1043.32
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
InChIKey: OWEZYYQDVVGJQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 922.79, ALogP 7.64, HBA 10, HBD 8, PSA 164.52, QED 0.02
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)=CC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHUOXQBVHUYPEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1046.07
Compound (SMILES): C[C@@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FIHKSIJMFNDTLZ-KKLWWLSJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 819.01, ALogP 6.28, HBA 8, HBD 6, PSA 140.46, QED 0.04
Compound (SMILES): C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FIHKSIJMFNDTLZ-HEVIKAOCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 819.01, ALogP 6.28, HBA 8, HBD 6, PSA 140.46, QED 0.04
Compound (SMILES): CC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: IHPKWJKSEAEEAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 788.98, ALogP 8.66, HBA 6, HBD 4, PSA 116.4, QED 0.05
Compound (SMILES): CC(C(=O)NCCCNCCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: UOQIHLPVNLZAKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE by Ellman's assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 513.61, ALogP 4.63, HBA 5, HBD 3, PSA 87.3, QED 0.31
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Cc3ccccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: CQZLIPKMJNAYJL-VDSQZSGCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.42, ALogP 1.89, HBA 5, HBD 3, PSA 103.79, QED 0.78
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Sc3ccccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: CRBFGRWRHPWGQX-CBZOTKRNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.45, ALogP 2.19, HBA 6, HBD 3, PSA 103.79, QED 0.77
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: GKECZGRACAHMPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 243.27, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCCO
InChIKey: JWDGJWBUHXYDDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 259.27, ALogP 1.05, HBA 7, HBD 2, PSA 102.99, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccccc3)ncnc21
InChIKey: UOPPURMDKAISKB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.35, ALogP 2.8, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: AFPYJJLDUPLMID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.42, ALogP 4.54, HBA 6, HBD 1, PSA 85.84, QED 0.48
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)C(c3ccccc3)c3ccccc3)ncnc21
InChIKey: QFHPYCPHWRVLNT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.45, ALogP 4.39, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc21
InChIKey: QVZCNOLUHYEZHK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 439.48, ALogP 4.38, HBA 7, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(-c3ccco3)n4C)cc2)cc1
InChIKey: XOPAXWANUONHMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 453.5, ALogP 4.69, HBA 7, HBD 1, PSA 95.07, QED 0.38
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Nc3ccccc3)ncnc21
InChIKey: DXWQJCOIUWSUNW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.34, ALogP 3.27, HBA 6, HBD 2, PSA 97.87, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncnc3c2nc(-c2ccco2)n3C)cc1
InChIKey: CSLLNGSZGCWLDE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.37, ALogP 3.58, HBA 6, HBD 2, PSA 97.87, QED 0.59
Compound (SMILES): CCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: SUGBMFVITGLGIX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: HBWZWSVAQBRFRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCO
InChIKey: MSXARAZRKUHRJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 245.24, ALogP 0.66, HBA 7, HBD 2, PSA 102.99, QED 0.7
Compound (SMILES): Cn1cc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cn1
InChIKey: QQOUQSHLYUUNAH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.91, ALogP 3.33, HBA 5, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1
InChIKey: WLFSRGQMGIETKN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 441.94, ALogP 4.61, HBA 4, HBD 2, PSA 84.08, QED 0.46
Compound (SMILES): CC(=O)NCc1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Cl)cc23)c1
InChIKey: DPEWXXLKQMQEFN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 379.85, ALogP 3.92, HBA 4, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNC(C)=O)c2)cc1
InChIKey: BMJSEYJIDYDZSX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.89, ALogP 5.2, HBA 3, HBD 2, PSA 67.01, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
InChIKey: XDTMWNUVKUHOQV-NSHDSACASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.85, ALogP 2.04, HBA 6, HBD 2, PSA 91.73, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
InChIKey: XDTMWNUVKUHOQV-LLVKDONJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.85, ALogP 2.04, HBA 6, HBD 2, PSA 91.73, QED 0.73
Compound (SMILES): CC(=O)NC[C@@H]1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
InChIKey: KLKOJHYRAITDCX-LBPRGKRZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.88, ALogP 2.28, HBA 6, HBD 2, PSA 91.73, QED 0.72
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)c(Cl)cnc2[nH]1
InChIKey: PASPLONSFSXGKA-GFCCVEGCSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.96, ALogP 2.09, HBA 7, HBD 2, PSA 108.8, QED 0.63
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c(Cl)cnc2[nH]1
InChIKey: PASPLONSFSXGKA-LBPRGKRZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.96, ALogP 2.09, HBA 7, HBD 2, PSA 108.8, QED 0.63
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCC[C@H](CN(C)S(C)(=O)=O)C3)c(Cl)cnc2[nH]1
InChIKey: BKIGTXQKUBIVPY-CYBMUJFWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.98, ALogP 2.43, HBA 7, HBD 1, PSA 100.01, QED 0.64
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N(C)Cc3ccccc3)c(Cl)cnc2[nH]1
InChIKey: JMFBKXJSFCPIKB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 366.86, ALogP 3.96, HBA 5, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: KRQUQAQHMVDXTH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 (unknown origin) after 2 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.93, ALogP 5.32, HBA 6, HBD 3, PSA 100.52, QED 0.33
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A L215R mutant at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(C#N)c1
InChIKey: KQSZHUGSUFGKAC-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 2.51, HBA 6, HBD 0, PSA 89.16, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1OC
InChIKey: YTJOUCUCJBDDLX-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.39, ALogP 2.65, HBA 6, HBD 0, PSA 74.6, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1OCC
InChIKey: WEYMMEJYXGIMBL-VAWYXSNFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 3.04, HBA 6, HBD 0, PSA 74.6, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(C)cc(C)c1
InChIKey: DVGCTFCICXWPHE-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.42, ALogP 3.26, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(F)c1F
InChIKey: FGULGOIZBUXLPA-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.34, ALogP 2.92, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1C
InChIKey: XFXGQQJRRSNYFM-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(C)c1
InChIKey: KWRMOIFKRGYHFY-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KOGZVVKVEHFRMQ-CVINIGLTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 1303.45
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1cccc(Cl)c1
InChIKey: UKJNUXVAABMHNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 290.82, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: MKQJIDUAXALKCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.84, ALogP 2.1, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: UJMFKSSVUDLNIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.39, ALogP 2.47, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LCVUXYUASXEIMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.37, ALogP 2.33, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)cc2)on1
InChIKey: AFWWHBTVEBALQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 463.89, ALogP 4.66, HBA 8, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccncc4)cc3)c(Cl)cnc2[nH]1
InChIKey: ZBCLLHNIOJFNHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4cccnc4)cc3)c(Cl)cnc2[nH]1
InChIKey: QRBCCMOBWXTBEW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NCc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: OUNGNTVUXRGCOK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.94, ALogP 5.04, HBA 6, HBD 2, PSA 97.72, QED 0.36
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)N4CCCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: OBDQVCZZFFVZBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.9, ALogP 4.35, HBA 6, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A L215R mutant at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIKey: HJUZVDVNQYJSOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.43, ALogP 2.89, HBA 5, HBD 2, PSA 82.78, QED 0.68
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIKey: XPPXKFPMGKJISB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O
InChIKey: KMWCKFRGWGNUNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: NUGZVYOVNXDMJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 435.48, ALogP 3.73, HBA 6, HBD 1, PSA 105.69, QED 0.34
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc(O)ccc2oc1=O
InChIKey: FJZPZKMHBIHIKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.48, ALogP 3.53, HBA 5, HBD 2, PSA 82.78, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: BOYUHPHGPUPZAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.59
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQJEWFIJCKYJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 406.48, ALogP 3.53, HBA 5, HBD 2, PSA 82.78, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc12
InChIKey: JPFKUWFJZDXCEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIKey: CWGBBJOGHVPXPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O
InChIKey: GLSIDGMLMYKUHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.33, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: ZVWLEWMOZZCARR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 407.43, ALogP 3.1, HBA 6, HBD 1, PSA 105.69, QED 0.4
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: YDYIOMIQOHASPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): COc1cccc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc12
InChIKey: XXTZSMMGYBDUDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-YYCKFFOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KUKLJJQXWSPGOA-ASGKHKFISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 1290.45
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QMACIFNEBPWPTR-VTPUJHFRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 1340.52
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XTCYXPJXUFWIJE-BEYWZTISSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1278.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNJLZKNICMLOFC-BEYWZTISSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 1284.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CEWNJUYXNWFJPJ-QNDLOMJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1232.37
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-BKYJBQPSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 1279.43
Compound (SMILES): COc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIKey: VVARWOQWESGDHU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.3, ALogP 2.42, HBA 7, HBD 5, PSA 162.1, QED 0.37
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C(F)(F)F)cc3)cc12)P(=O)(O)O
InChIKey: FEDNYBHZZJXBDK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.27, ALogP 3.43, HBA 6, HBD 5, PSA 152.87, QED 0.35
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(OC4CC4)cc3)cc12)P(=O)(O)O
InChIKey: PQMXODSLXCHEMQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.34, ALogP 2.95, HBA 7, HBD 5, PSA 162.1, QED 0.33
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4)cc3)cc12)P(=O)(O)O
InChIKey: VIGDNIIDHDWALF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.34, ALogP 3.29, HBA 6, HBD 5, PSA 152.87, QED 0.36
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4(F)F)cc3)cc12)P(=O)(O)O
InChIKey: VVDXYOLRKZUNHL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.32, ALogP 3.53, HBA 6, HBD 5, PSA 152.87, QED 0.34
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(Cl)nn1
InChIKey: QHDJYQAOEYIFHE-GIVRZJQPSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 486.04, ALogP 4.45, HBA 5, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncc(Cl)n1
InChIKey: UMUGTQBISHLVAE-GIVRZJQPSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 486.04, ALogP 4.45, HBA 5, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: RTDHONVBKUIQIL-NRFUFCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 447.6, ALogP 5.71, HBA 4, HBD 0, PSA 52.33, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: HSIJWKXHMVAASP-LAAOYOPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 474.63, ALogP 5.62, HBA 5, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: XRHBTBUUJLJXQO-JUEZVXFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 473.64, ALogP 6.22, HBA 4, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: BVVYJGOLLPPZJT-JUEZVXFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 473.64, ALogP 6.22, HBA 4, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3nnc(-c4ccccc4)o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: YBUGOMSORKYASS-LAAOYOPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 474.63, ALogP 5.62, HBA 5, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIKey: HBZVNWNSRNTWPS-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1
InChIKey: OBTPEUAQRSSTFK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 309.3, ALogP 2.17, HBA 6, HBD 3, PSA 135.56, QED 0.34
Compound (SMILES): Nc1c(O)cc(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc12
InChIKey: DHXPRBHRJQAXHK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 284.25, ALogP 1.28, HBA 6, HBD 3, PSA 143.76, QED 0.25
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIKey: CWJQQASJVVAXKL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.27, ALogP 1.05, HBA 4, HBD 1, PSA 87.04, QED 0.8
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: HRXJUIYTXHWYPB-CGLRNCBJSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.83, ALogP 2.13, HBA 6, HBD 3, PSA 113.02, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: KEAYFPZRLIEYFA-MIJXAVMKSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.85, ALogP 2.16, HBA 6, HBD 4, PSA 115.82, QED 0.65
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(F)cc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: GPGNWZKSNLEBGY-CDROLBIXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.38, ALogP 1.62, HBA 6, HBD 3, PSA 113.02, QED 0.76
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(Cl)cc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: RLAKWYBPQIWYAM-CDROLBIXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.83, ALogP 2.13, HBA 6, HBD 3, PSA 113.02, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccc(F)cc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: DKPNLYPSFIKJDU-HOZXKAFVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 360.39, ALogP 1.65, HBA 6, HBD 4, PSA 115.82, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: VTWKJAVWTAUAJI-AHIVOZEXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.41, ALogP 1.79, HBA 6, HBD 3, PSA 113.02, QED 0.76
Compound (SMILES): COc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: YZRNUEIILLRYPS-VGFDZMLQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.41, ALogP 1.49, HBA 7, HBD 3, PSA 122.25, QED 0.72
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: HEBRDDNFFCHTPV-MUZPBVMXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 3.14, HBA 6, HBD 3, PSA 113.02, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnn[nH]2)c(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1
InChIKey: MRRMURLZHOSQNV-ZWUHOBOKSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.43, ALogP 1.82, HBA 6, HBD 4, PSA 115.82, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3cc(-c4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: SWOYJXFVUAFXFP-NYUBLWNDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.5, ALogP 3.18, HBA 6, HBD 4, PSA 115.82, QED 0.5
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccccc4Cl)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: XHNSHPIZOXRVRY-YDSLHZGRSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 453.93, ALogP 3.8, HBA 6, HBD 3, PSA 113.02, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccc(Cl)c4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: HVPPBDRUBZSELE-OQKRBJEGSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.93, ALogP 3.8, HBA 6, HBD 3, PSA 113.02, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccc(Cl)cc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: JDXSLJYXTHPQQV-OQKRBJEGSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.93, ALogP 3.8, HBA 6, HBD 3, PSA 113.02, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4nccs4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: SKZBNTJACPTMFE-RQGFKOSSSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.5, ALogP 2.6, HBA 8, HBD 3, PSA 125.91, QED 0.57
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccs4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: GYQADMUBSVCLFN-SDHFGCOHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.51, ALogP 3.21, HBA 7, HBD 3, PSA 113.02, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccnc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: QNGILCVBRNYGMS-ZMMAXQRCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 2.54, HBA 7, HBD 3, PSA 125.91, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: JABOTQZKAOSKOU-WXEIMFFXSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.47, ALogP 2.26, HBA 7, HBD 3, PSA 122.25, QED 0.67