lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: IRTLDLFAEDDTRD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.61, ALogP 5.62, HBA 6, HBD 3, PSA 100.67, QED 0.21
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCNCC3)c3ccccc3)cccc2s1
InChIKey: XJUKHMPGPODLSN-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.67, ALogP 4.96, HBA 7, HBD 4, PSA 112.7, QED 0.18
Compound (SMILES): Cc1ccccc1C(CC(C)C)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: VWAJGZMJLDKULL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 459.59, ALogP 6.11, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: KOSVUBTZPMOYMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.59, ALogP 6.11, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1
InChIKey: CDBREVYLTWFNCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 459.59, ALogP 6.11, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@H](C)c2ccccc21.Cl
InChIKey: GNEJBSYNDIMJCO-WKXZFPGYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CCC1CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIKey: KKLRTSAUACDUNQ-GTKSSXFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.43, ALogP 3.46, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C(C)C)c2ccccc21.Cl
InChIKey: XCXKFSMMFREDTK-SRJVRDNSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.46, ALogP 3.71, HBA 3, HBD 2, PSA 35.5, QED 0.84
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(C)ccc21.Cl
InChIKey: DPNWJTQXCYFUOT-VOMIJIAVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 314.4, ALogP 2.82, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21.Cl
InChIKey: FNQZKQRJZBPGQR-URBRKQAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 334.82, ALogP 3.16, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(=O)CC(C)C)c(O)c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c1O
InChIKey: TWECRHLYFJYKQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by EIA
Measurement: EC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 782.93, ALogP 9.59, HBA 11, HBD 6, PSA 198.89, QED 0.04
Compound (SMILES): Cn1nc(C(=O)N(O)Cc2ccccc2)c2c1-c1nc(NC3CCCC3)ncc1CC2
InChIKey: PYNNKMHZEUWQGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4564 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.5, ALogP 3.36, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): NC(=O)c1nn(Cc2ccccc2)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: HCLVUOIGTCCQQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 2.94, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: BNBOPMICSCGSGW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.45, ALogP 2.88, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): NC(=O)c1nn(-c2ccccn2)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: GYMVEDSUJRTLGP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 2.28, HBA 7, HBD 2, PSA 111.61, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC)cc(-c3ccccc3)n2)CC1
InChIKey: UNGIRSVYGZKGFN-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 512.56, ALogP 2.41, HBA 7, HBD 2, PSA 138.37, QED 0.49
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC)cc(-c3ccccc3)n2)CC1
InChIKey: BPUGPDVTNBBEEL-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.64, ALogP 3.58, HBA 7, HBD 2, PSA 138.37, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: TYOLJBMGLGYHJQ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 556.66, ALogP 3.95, HBA 6, HBD 1, PSA 108.91, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: TXHOYWHYGFYODZ-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 544.67, ALogP 2.46, HBA 7, HBD 1, PSA 125.98, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: FIZOTIFFXLGOFA-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 558.7, ALogP 2.85, HBA 7, HBD 1, PSA 125.98, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(F)cnn1C
InChIKey: IQZBUIXIRRPSOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.34, ALogP 4.16, HBA 4, HBD 2, PSA 68.18, QED 0.72
Compound (SMILES): Cn1nc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)c2ccccc21
InChIKey: KMAHQUWVTWBRDK-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.52, ALogP 3.89, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): COc1cccc2c1NC(=O)/C2=C\c1[nH]c(C)cc1C
InChIKey: UYOFXTJXJTWYKI-WQLSENKSSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 268.32, ALogP 3.13, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1
InChIKey: LPEYLYBUTNTMHW-GHXNOFRVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.19, ALogP 3.89, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1c[nH]c2ccccc12
InChIKey: WBRPPHJZABKGEK-AUWJEWJLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 305.29, ALogP 3.57, HBA 3, HBD 2, PSA 88.03, QED 0.43
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(Br)o1
InChIKey: PCDCHPFMFNSMBF-UXBLZVDNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.11, ALogP 3.44, HBA 4, HBD 1, PSA 85.38, QED 0.52
Compound (SMILES): O=C1Nc2ccc(-c3ccco3)cc2/C1=C/c1ccc[nH]1
InChIKey: VZGYEOFYSNSLBE-UVTDQMKNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 3.77, HBA 2, HBD 2, PSA 58.03, QED 0.7
Compound (SMILES): Cc1c(Sc2cccc3c2CCCC3)[nH]c2nc(N)nc(N)c12
InChIKey: FBIMYMYEDOXUHT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1ccc(-c2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: DWILASUQXSLXIX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: VYHIHGYPAVCHDV-RUKUCZSXSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 3156.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: LTAFNTKZCARRFJ-HPWFANMZSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 2828.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: SQXQKSDIKGRBPX-MNFZLFQXSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2849.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SYZGVJVRSWLTDO-ZYVMWFDRSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of Eu-labeled galanin from human GalR1 by DELFIA competitive assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2112.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: OSGCBUDLRBUEGW-JZCUZNMGSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1981.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DWLPZUABYQBJIQ-CMDPNKGGSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of Eu-labeled galanin from human GalR1 by DELFIA competitive assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2113.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-PXLJZGITSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: UTHJXLJHUIVFLB-TYEKMZLMSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3100.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(N)=O
InChIKey: SUJPPMXJCZETOA-ZKEPBWIVSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1136.32
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ODFVMHJVAFRRKO-QWBMYOKVSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of Eu-labeled galanin from human GalR1 by DELFIA competitive assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2083.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZUYPFZMVKTBDB-CWYLLMHLSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of Eu-labeled galanin from human GalR1 by DELFIA competitive assay
Measurement: Ki = 364.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2055.63
Compound (SMILES): COc1cc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)ccc1O
InChIKey: AUFLGMDRYAZLDI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3F)c3ccccc3)cccc2s1
InChIKey: NTUOVTZYWIFOND-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.5, ALogP 5.83, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3c(F)cccc3F)c3ccccc3)cccc2s1
InChIKey: TXSJYFVZTQULMK-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.5, ALogP 5.83, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): Cc1noc(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: WVTBQBGYKOVDJN-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.52, ALogP 5.16, HBA 7, HBD 3, PSA 123.46, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: GUFLDWJZHZVTCO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 4.6, HBA 7, HBD 3, PSA 115.25, QED 0.28
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal Growth Factor Receptor (EGFR) autophosphorylation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)C(=O)Cc1ccc(O)cc1
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 180.16, ALogP 0.59, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIKey: BSOQXXWZTUDTEL-ZUYCGGNHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.48, ALogP -4.33, HBA 10, HBD 8, PSA 246.84, QED 0.13
Compound (SMILES): CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIKey: RFCWHQNNCOJYTR-IRCAEPKSSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Observed inhibition activity of the compounds against protein phosphatases 2A (PP2A)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
Compound (SMILES): N#Cc1ccc2c(c1)NC(=O)C2c1ncnc2cc(OCCCN3CCOCC3)ccc12
InChIKey: DKBVYQIECVHAPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of checkpoint kinase-1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.48, ALogP 2.69, HBA 7, HBD 1, PSA 100.37, QED 0.6
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: RTYJTGSCYUUYAL-YCAHSCEMSA-L
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): Nc1ncnc2c1nc(SCCc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YYLOKHWVXJZHRN-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 483.44, ALogP 0.47, HBA 11, HBD 5, PSA 186.07, QED 0.22
Compound (SMILES): Nc1ncnc2c1nc(SCc1ccc(Cl)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: MBIPRSASAQQMHG-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 503.86, ALogP 1.08, HBA 11, HBD 5, PSA 186.07, QED 0.23
Compound (SMILES): O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIKey: DJJCXFVJDGTHFX-STUHELBRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=P(O)(O)OC[C@H]1OC(n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGURJXCMAAPVMW-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 504.85, ALogP 1.21, HBA 11, HBD 5, PSA 180.28, QED 0.23
Compound (SMILES): Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OGVPCEMBXKSGRQ-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 559.41, ALogP 0.25, HBA 15, HBD 5, PSA 272.35, QED 0.1
Compound (SMILES): N#Cc1ccc(CSc2nc3c(O)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: FIZGZEAJLKVWBV-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 495.41, ALogP 0.42, HBA 12, HBD 5, PSA 204.07, QED 0.22
Compound (SMILES): COc1ccc(CSc2nc3c(O)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: KDSQQJBCXNZQDH-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 500.43, ALogP 0.56, HBA 12, HBD 5, PSA 189.51, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3c(O)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: CONQITGSSMDHBC-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 515.4, ALogP 0.46, HBA 13, HBD 5, PSA 223.42, QED 0.12
Compound (SMILES): COc1ccc(CSc2nc3c(N)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: UKUOKFNCUGVVGV-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 499.44, ALogP 0.44, HBA 12, HBD 5, PSA 195.3, QED 0.21
Compound (SMILES): Nc1ncnc2c1nc(SCc1ccc(F)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DNPOENJOALNMOG-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 487.41, ALogP 0.57, HBA 11, HBD 5, PSA 186.07, QED 0.23
Compound (SMILES): CC(Cc1ccccc1)Nc1cc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RCLBIIKVOWLZIW-UPHLJAQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A1 receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.88, ALogP 1.74, HBA 8, HBD 4, PSA 112.66, QED 0.45
Compound (SMILES): CCCCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QMDINZFRFHLCFO-OYBGHCQBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 449.43, ALogP 0.42, HBA 11, HBD 5, PSA 186.07, QED 0.2
Compound (SMILES): CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H](C)[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QBERBFQVTSDKQJ-RFBKTUKGSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, non competitive inhibition
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 990.52, ALogP -0.83, HBA 28, HBD 11, PSA 480.5, QED 0.04
Compound (SMILES): Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UYSRKNPDFANNLJ-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 514.41, ALogP 0.34, HBA 13, HBD 5, PSA 229.21, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(CCSc2nc3c(O)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: VOIVZFDLEBKNRQ-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 529.42, ALogP 0.5, HBA 13, HBD 5, PSA 223.42, QED 0.11
Compound (SMILES): Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FIHSWFSZOMZHFC-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 528.44, ALogP 0.38, HBA 13, HBD 5, PSA 229.21, QED 0.11
Compound (SMILES): Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BJWPKYVUDCTLID-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 548.86, ALogP 0.99, HBA 13, HBD 5, PSA 229.21, QED 0.11
Compound (SMILES): O=P(O)(O)OC[C@H]1OC(n2c(SCc3ccccc3)nc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JUSWVPKXCFKXRW-AARXTDBFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 470.4, ALogP 0.55, HBA 11, HBD 5, PSA 180.28, QED 0.24
Compound (SMILES): Nc1ncnc2c1nc(S)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HUXVWFKUYYDDSZ-LZGMGDPASA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 379.29, ALogP -1.57, HBA 11, HBD 6, PSA 186.07, QED 0.27
Compound (SMILES): N#Cc1ccc(CSc2nc3c(N)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: ZXDUQGNRGINEFQ-IKYDMHQPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0ADG7
Assay: Inhibition of inosine monophosphate dehydrogenase in Escherichia coli
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 494.43, ALogP 0.3, HBA 12, HBD 5, PSA 209.86, QED 0.22
Compound (SMILES): O=c1[nH]c(=O)n(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1F
InChIKey: RNBMPPYRHNWTMA-KQTDWGMTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.17, ALogP -2.6, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-IYFLQEEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: BVPIPAYXZVWFPE-MUMSYGBNSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 976.49, ALogP -1.22, HBA 28, HBD 11, PSA 480.5, QED 0.04
Compound (SMILES): CCC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2c(SCC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BXKSTLGWXAMGML-CCWYCDDBSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive and non competitive inhibition
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1018.57
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4cc(Cl)cc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DLNBNZJTIXLVBQ-JVNGHFGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 516.39, ALogP 2.99, HBA 9, HBD 4, PSA 125.55, QED 0.3
Compound (SMILES): Cc1cccc(C)c1C(CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: ILLKQYDOVAQDLP-VRRMAZIQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.55, ALogP 2.3, HBA 9, HBD 4, PSA 125.55, QED 0.32
Compound (SMILES): Cc1cn(C2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIKey: RLXZEUOSTMMNGP-NQYDYRPCSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 971.34, ALogP -1.75, HBA 26, HBD 11, PSA 492.04, QED 0.06
Compound (SMILES): CN(CCCN)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZWARZXYMPMVECQ-OYBGHCQBSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 337.38, ALogP -1.69, HBA 10, HBD 4, PSA 148.57, QED 0.48
Compound (SMILES): Cc1cccc(C(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cccc(C)c2)c1
InChIKey: KIAVBAPYCGUDDF-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 475.55, ALogP 2.3, HBA 9, HBD 4, PSA 125.55, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4cc(OC)cc(OC)c4)c4ccccc4C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CSYVJKHLYZUJCH-DHQAAVNDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 562.63, ALogP 2.15, HBA 11, HBD 4, PSA 152.88, QED 0.23
Compound (SMILES): CNC(=O)[C@H]1OC(n2cnc3c(NCC(c4cc(OC)cc(OC)c4)c4ccccc4C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VEWRSKPOMOMLIE-SDYKBXRHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 548.6, ALogP 1.76, HBA 11, HBD 4, PSA 152.88, QED 0.24
Compound (SMILES): NCCCNCCCCCC(CCN)SC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYEWZPHRHXRMCW-RXHHNXKZSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibition of Putrescine aminopropyltransferase (PAPT) in rat liver.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP -0.02, HBA 12, HBD 6, PSA 183.38, QED 0.19
Compound (SMILES): Cc1cn(C2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIKey: IMCVWPUSLGSWFK-UWYYGDJSSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Concentration required to reduce Thymidylate kinase rate by 50% in human blast cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 889.38, ALogP -1.75, HBA 23, HBD 10, PSA 436.28, QED 0.07
Compound (SMILES): CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SCSBSXRGHHOWMT-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 337.38, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC(C4CC4)C4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RAVOWCMWQXNPDU-NVONZOAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: GGRTVQQANDNMAO-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 425.42, ALogP 1.34, HBA 9, HBD 4, PSA 125.55, QED 0.35
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: STBHGUDBFRVICM-DXGBFIJRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.47, ALogP 1.64, HBA 9, HBD 4, PSA 125.55, QED 0.36
Compound (SMILES): CO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KURUHDPGMDYQSF-ZSRKSBGQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 294.27, ALogP -1.34, HBA 10, HBD 3, PSA 140.9, QED 0.47
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(NCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LZSACLGMBDFNQP-XZSCCTSWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 512.57, ALogP 2.82, HBA 10, HBD 5, PSA 137.58, QED 0.21
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WDXRABFGXOYHAL-IRDNFDILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 538.61, ALogP 3.43, HBA 10, HBD 5, PSA 137.58, QED 0.19
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PXTIVLXQVGMUJD-CUVLRLMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 498.54, ALogP 2.95, HBA 10, HBD 5, PSA 137.58, QED 0.23
Compound (SMILES): C=CSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RFZKENQHTFFJDA-PUXKXDTASA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity against S-Adenosyl-homocysteine hydrolase was determined
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.35, ALogP -0.1, HBA 9, HBD 3, PSA 119.31, QED 0.72
Compound (SMILES): CC1(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)CCCCC1
InChIKey: MMCKFEOYXCGJMU-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.42, ALogP 0.57, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SHXVYOLWYFZWKE-PUXKXDTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 295.3, ALogP -1.13, HBA 9, HBD 4, PSA 125.55, QED 0.56
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SYMPTMIUDBRBAX-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.42, ALogP 0.43, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OJPXCGUKWGOAHM-IRDNFDILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.59, ALogP 3.41, HBA 10, HBD 5, PSA 137.58, QED 0.21
Compound (SMILES): CCCC(CCC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LWXHQIDTUVWZQE-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 365.43, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(CNc2nc(Nc3ccccc3)nc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BXQDYCLKYSNPLC-CBNICVKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 612.69, ALogP 3.75, HBA 12, HBD 5, PSA 156.04, QED 0.15
Compound (SMILES): N#CSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KBXWQMGHKAWSLD-YNJARDAQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity against S-Adenosyl-homocysteine hydrolase was determined
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.32, ALogP -0.76, HBA 10, HBD 3, PSA 143.1, QED 0.62
Compound (SMILES): Nc1nc(Sc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ICYRARAHDADHPZ-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.41, ALogP 0.17, HBA 10, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: VKSRAKNPXOTFAX-VGWNDNRCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.37, ALogP -0.3, HBA 10, HBD 4, PSA 148.77, QED 0.48
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCC4)nc(Sc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: RHRLFFPQYQNNDT-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.53, ALogP 1.94, HBA 10, HBD 4, PSA 125.55, QED 0.42
Compound (SMILES): O=C(O)[C@H]1OC(n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GEASOSNSHDZQIK-ZIGZJEJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 363.37, ALogP 0.27, HBA 9, HBD 4, PSA 142.62, QED 0.6
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IMLDALVKYYZVDM-GWRCBPMCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 440.5, ALogP 1.93, HBA 10, HBD 5, PSA 137.58, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H]1OC(n2cnc3c(NC(CC)CC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MIOLKOUZZKUQES-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor at 10 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.51, ALogP 1.3, HBA 9, HBD 3, PSA 125.63, QED 0.55