lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(OCCCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: OXOBGRYXRGZAJU-AOTTWXCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.5, ALogP 1.15, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): Nc1nc(OCCC2CCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: DWDZRGBQUYLPRC-MSOSYJBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.42, ALogP -0.02, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): CCC(CC)COc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: NTYPVNGUVMSVFV-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.41, ALogP -0.17, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): O=C1NC=CCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CLYMITNIBJMMTR-XDTPYFJJSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.22, ALogP -2.04, HBA 5, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): O=C1NC(C(O)O)CCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OTPUABVDJHXDQE-FXNUYJDWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.26, ALogP -3.48, HBA 7, HBD 6, PSA 142.72, QED 0.29
Compound (SMILES): CC(C)CCCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: FFVMJGITPVUYTE-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.41, ALogP -0.17, HBA 10, HBD 4, PSA 148.77, QED 0.49
Compound (SMILES): CC(C)CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: NYOATRQJOMGEOO-ZAXYBPHKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.38, ALogP -0.56, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): CCC(CC)CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: IKTDJUXXBREHIR-MSOSYJBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 0.23, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): COc1cccc(CNc2nc(Cl)nc3c2ncn3C2O[C@H](c3ccon3)[C@H](O)[C@@H]2O)c1
InChIKey: STCNICLTUMOWJH-ONXYJPLBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.86, ALogP 2.08, HBA 11, HBD 3, PSA 140.58, QED 0.37
Compound (SMILES): CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: NFMJXEMKAVCGPF-XJSXVSLSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.3, ALogP -1.58, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): COc1cc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc(OC)c1OC
InChIKey: WEPUZIQJMHMFOF-MMQOVVSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 477.47, ALogP -0.33, HBA 13, HBD 4, PSA 176.46, QED 0.32
Compound (SMILES): O=c1[nH]c(=O)n(C2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br
InChIKey: GCQYYIHYQMVWLT-NAESNILJSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibitory concentration against mitochondrial thymidine kinase (TK-2)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: UIPASAROPWUJRQ-AOTTWXCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.43, ALogP 0.12, HBA 10, HBD 5, PSA 164.56, QED 0.29
Compound (SMILES): Nc1nc(OCCCCc2ccccc2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VZCKGCMWUBEJIH-AOTTWXCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.45, ALogP 0.42, HBA 10, HBD 4, PSA 148.77, QED 0.38
Compound (SMILES): CNC(=O)C[C@H]1OC(n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: NDAHSVDMGXMEIZ-HWQOSGRBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.42, ALogP 0.19, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CC(C)N(c1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FOQCCKILBKXEHH-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 116.76, QED 0.6
Compound (SMILES): Nc1nc(OC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: QNBHIJKKTYKKJT-PHOHYCPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP -0.27, HBA 10, HBD 4, PSA 148.77, QED 0.57
Compound (SMILES): CCNC(=O)C[C@H]1OC(n2cnc3c(NNc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: FJFFAMCWDIHKBJ-HWQOSGRBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 492.52, ALogP -0.94, HBA 12, HBD 6, PSA 206.61, QED 0.21
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: LNJMSJMYTVMMGS-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Effective concentration required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.4, ALogP -0.36, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCC2CCCCC2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VHMUQIWMOXQFBP-JVCSGSNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.44, ALogP 0.37, HBA 10, HBD 4, PSA 148.77, QED 0.55
Compound (SMILES): CC(C)NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FKRVKZRCTXANDS-LBXNUOQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): O[C@H]1[C@@H](c2ccon2)OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H]1O
InChIKey: BBYMTSRJCMVUJS-CJPRYEIISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 554.73, ALogP 2.68, HBA 10, HBD 3, PSA 131.35, QED 0.25
Compound (SMILES): CCCCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIKey: RROANHICBKIZLM-WHFGZFBJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 339.35, ALogP -0.8, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OQFQGIIRIGPPOJ-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 405.5, ALogP 1.74, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): OC[C@H]1OC(N2C=NC3C(O)CN=CNC32)[C@H](O)[C@@H]1O
InChIKey: DPTRRRKKDBAMPV-WILLCAAHSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 286.29, ALogP -3.54, HBA 9, HBD 5, PSA 130.14, QED 0.36
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCCCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JOVCERVYWHVXTF-BEBASYGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.55, ALogP 2.52, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SJHKIDBYNDGBMX-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.44, ALogP -0.43, HBA 10, HBD 4, PSA 157.64, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KEHQODWMDIESDD-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 422.45, ALogP -0.24, HBA 9, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CNC(=O)C[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SCMZRPGHDUTPBP-HWQOSGRBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccc(C=O)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: GMMGSHSFRWTDFC-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.43, ALogP -0.62, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccccc4C=O)nc32)[C@H](O)[C@@H]1O
InChIKey: YVVWPOITEWGFTD-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 6864 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.43, ALogP -0.62, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZYQCLNAQWLOZJU-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.45, ALogP -0.13, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): CCCCNc1nc2c(NC3CCCC3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FZFITDOIQWMJEQ-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.49, ALogP 1, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: WGSFKLJPQRFLNY-XLBFBASJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 706.77, ALogP -3.71, HBA 14, HBD 13, PSA 367.71, QED 0.04
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SODZZEVQQQTQCC-WUGMSWCHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 7498 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.44, ALogP -1.34, HBA 10, HBD 5, PSA 191.5, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: WIZKULMOLNNEBR-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WQBPYZUGYLYXQP-VDXVPGQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 436.43, ALogP -0.62, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WNFIDAQRAXCXFV-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.46, ALogP -0.23, HBA 10, HBD 4, PSA 165.48, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCN(C)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: WKMDMQGIZQDCQF-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 444.5, ALogP -2.24, HBA 11, HBD 4, PSA 154.89, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBRBHMCLZQGNFS-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 429.48, ALogP -1, HBA 10, HBD 4, PSA 151.65, QED 0.45
Compound (SMILES): CCCNc1ncnc2c1nc(NC1CCCC1)n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CJONGHTWIJYWQY-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.46, ALogP 0.61, HBA 10, HBD 5, PSA 137.58, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc([N+](=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OZUCQMWPUTUNLW-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.42, ALogP -0.53, HBA 11, HBD 4, PSA 191.55, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCOCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OSURUMIJMIIULD-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.45, ALogP -2.15, HBA 11, HBD 4, PSA 160.88, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(F)(F)F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XUGAOLISVOOLRS-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 476.42, ALogP 0.58, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccs4)nc32)[C@H](O)[C@@H]1O
InChIKey: VKKBMFFFMITCPD-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.45, ALogP -0.37, HBA 10, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccco4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGJTXZLLALEEMC-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.38, ALogP -0.84, HBA 10, HBD 4, PSA 161.55, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccc5ccccc45)nc32)[C@H](O)[C@@H]1O
InChIKey: LSPIHDRNXJOIAM-PHTWQSKTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 4463 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.48, ALogP 0.72, HBA 9, HBD 4, PSA 148.41, QED 0.33
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CC#N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WAQHCDMLUHHWDN-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 447.46, ALogP -0.37, HBA 10, HBD 4, PSA 172.2, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](O)[C@@H]1O
InChIKey: GEERMPLJABIPET-BORQHUKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.44, ALogP -0.98, HBA 11, HBD 4, PSA 161.3, QED 0.39
Compound (SMILES): CNC(=O)C[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@H]1O
InChIKey: YCCZBVUOQQIEIT-QKJLKCBVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 558.76, ALogP 1.45, HBA 9, HBD 4, PSA 134.42, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)OC(C)(C)C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ODVKPJZQHZRHHH-MGLHCMEQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.59, ALogP 0.84, HBA 11, HBD 4, PSA 174.71, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LNWHDDWAECOLJZ-OFRRTHGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.47, ALogP 0.15, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IVQJCRPENRVNSX-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 3312 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.41, ALogP -0.3, HBA 9, HBD 4, PSA 148.41, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCn4ccnc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MPDKCFZRMLJWQC-CDJKEZFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 412.41, ALogP -1.59, HBA 11, HBD 4, PSA 166.23, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc(O)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1
InChIKey: PFAJSGBHQNJPFQ-MSOSYJBYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 373.37, ALogP 0.2, HBA 10, HBD 5, PSA 145.78, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccncc4)nc32)[C@H](O)[C@@H]1O
InChIKey: NYSHNRMXEXEACQ-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YIIYLKAZVVQVHZ-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.42, ALogP -0.73, HBA 10, HBD 5, PSA 168.64, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BFIXXJPTBZXBSK-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 409.41, ALogP -1.04, HBA 10, HBD 4, PSA 161.3, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FELDORDUXYSUKS-BITNSZHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.43, ALogP -0.85, HBA 10, HBD 5, PSA 174.43, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCSCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GJOQEINPYFPVGM-FRLFKWGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.52, ALogP -1.44, HBA 11, HBD 4, PSA 151.65, QED 0.41
Compound (SMILES): CCNc1nc2c(N)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FHXATHZJDXWJNU-YNJARDAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.31, ALogP -1.55, HBA 10, HBD 5, PSA 151.57, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GARQAYNTACVSPU-YSPQCQSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.48, ALogP -0.42, HBA 10, HBD 5, PSA 185.71, QED 0.29
Compound (SMILES): Nc1nc(/N=N/NC(=O)Nc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KLQZJMFJDBEGSI-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.84, ALogP 0.49, HBA 12, HBD 6, PSA 205.39, QED 0.23
Compound (SMILES): Nc1nc(/N=N/NC(=O)Oc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIHCKAAKAOQJFG-FJFSNTMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 430.38, ALogP -0.19, HBA 13, HBD 5, PSA 202.59, QED 0.27
Compound (SMILES): CCCNc1nc2c(N)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NWTYDBOTPUVADO-PUXKXDTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.34, ALogP -1.16, HBA 10, HBD 5, PSA 151.57, QED 0.46
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LLDGSWFLUWHPQB-OYBGHCQBSA-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 321.34, ALogP -0.74, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): Oc1ncnc2c(C3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: FKFBWNDSWWYBKW-LIHGLPLCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Ability to inhibit purine nucleoside phosphorylase (PNP)
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 377.14, ALogP 0.26, HBA 6, HBD 4, PSA 111.49, QED 0.44
Compound (SMILES): COc1ccccc1Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MZZZNHQEMKZNJS-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): Nc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DWLRQCKPLTUZSI-PSBUXNCMSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.51, ALogP 1.26, HBA 10, HBD 5, PSA 151.57, QED 0.27
Compound (SMILES): Oc1ncnc2c(C3O[C@H](CCl)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: BCDOPWSDJVFONF-LIHGLPLCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Ability to inhibit purine nucleoside phosphorylase (PNP)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.69, ALogP 0.06, HBA 6, HBD 4, PSA 111.49, QED 0.58
Compound (SMILES): CCC(C)(C)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZMZUNCIIBNTWJN-OYBGHCQBSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.38, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(NC2CCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZDGAMFPCQKOHBT-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 475.53, ALogP 0.63, HBA 11, HBD 4, PSA 159.69, QED 0.37
Compound (SMILES): CC(C)(C)CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FJICLPJJPLLNRW-OYBGHCQBSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.38, ALogP -0.1, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): CC(C)(C)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HGKSSLGEJDMUEJ-RJNFYWFKSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.35, ALogP -0.35, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DQTJYKUUNJPXRM-RTUSYHRKSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.3, ALogP -0.95, HBA 10, HBD 3, PSA 140.9, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](/C=N/OCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: IJZVRNLYGCRZES-ABQCRRETSA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 370.37, ALogP 0.23, HBA 10, HBD 3, PSA 140.9, QED 0.43
Compound (SMILES): C#CSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJSBNVISPGBPAD-PUXKXDTASA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity against S-Adenosyl-homocysteine hydrolase was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 307.34, ALogP -0.65, HBA 9, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MDGMBQHQTSWNDG-UUYKOODRSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.47, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): Nc1nc(O)c2nc(N)n(C3O[C@H](COC(=O)c4ccc(S(=O)(=O)F)cc4)[C@@H](O)[C@H]3O)c2n1
InChIKey: OVEKQYAMIBXBHS-OYBGHCQBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 484.42, ALogP -1.17, HBA 14, HBD 5, PSA 226, QED 0.21
Compound (SMILES): Oc1ncnc2c(C3O[C@H](I)[C@@H](O)[C@H]3O)n[nH]c12
InChIKey: BATKLNMHQZFIHJ-CLTDUVIFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.1, ALogP -0.39, HBA 7, HBD 4, PSA 124.38, QED 0.4
Compound (SMILES): Nc1nc(O)c2ncn(C3O[C@H](COC(=O)c4ccc(S(=O)(=O)F)cc4)[C@@H](O)[C@H]3O)c2n1
InChIKey: MSSYMDIMEWWFAD-FJFSNTMWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 469.41, ALogP -0.75, HBA 13, HBD 4, PSA 199.98, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CSCF)[C@@H](O)[C@H]1O
InChIKey: ODBRSICVCFEIMK-YNJARDAQSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CQ65
Assay: Compound was evaluated for the inhibition of mouse liver MTA phosphorylase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.33, ALogP -0.31, HBA 9, HBD 3, PSA 119.31, QED 0.7
Compound (SMILES): Oc1ncnc2c(C3O[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)n[nH]c12
InChIKey: BNEVNAQQRPHTIA-RMWGGLLESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.39, ALogP 1.01, HBA 8, HBD 4, PSA 124.38, QED 0.51
Compound (SMILES): Nc1nc(O)c2nc(N)n(C3O[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c2n1
InChIKey: PXTVGMNFEPZMRB-OYBGHCQBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.43, ALogP 0.11, HBA 11, HBD 5, PSA 165.56, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)ON1C(=O)CCC1=O
InChIKey: WGUUCAYEULJNKG-OVTSWRSGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 498.45, ALogP -0.67, HBA 13, HBD 4, PSA 189.23, QED 0.3
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1
InChIKey: VQTVCXVFNGIQPZ-OOVPBCLWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 631.6, ALogP 0.51, HBA 14, HBD 5, PSA 218.33, QED 0.15
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc(F)cc1
InChIKey: ZFSVXCLNCYTCLT-TWADQQKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 729.8, ALogP 2.56, HBA 12, HBD 8, PSA 208.14, QED 0.04
Compound (SMILES): Cc1ccc(N/C(S)=N/CCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1
InChIKey: XRBSZBKJKFITMG-IFEJDVHESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 725.83, ALogP 2.73, HBA 12, HBD 8, PSA 208.14, QED 0.04
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccccc1F
InChIKey: PFQKCYVXUYMWPZ-TWADQQKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 729.8, ALogP 2.56, HBA 12, HBD 8, PSA 208.14, QED 0.04
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAQBEKCHNPBVBO-AETFFUPWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 397.44, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4(O)CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XFFOOUWBLLOOFL-YDELRJGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.46, ALogP 0.07, HBA 10, HBD 5, PSA 145.78, QED 0.38
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1cccc(N=C=S)c1
InChIKey: XSEHVYCANHGYTN-IFEJDVHESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 0.867 nM (pChEMBL 9.0600004196167)
Descriptors: MW 768.88, ALogP 3.15, HBA 14, HBD 8, PSA 220.5, QED 0.03
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc(Br)cc1
InChIKey: KMCPADNCYUSKET-TWADQQKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 790.7, ALogP 3.18, HBA 12, HBD 8, PSA 208.14, QED 0.04
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc(N=C=S)cc1
InChIKey: HQKRDVRPTVEVOT-IFEJDVHESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 0.469 nM (pChEMBL 9.329999923706055)
Descriptors: MW 768.88, ALogP 3.15, HBA 14, HBD 8, PSA 220.5, QED 0.03
Compound (SMILES): O=C(CBr)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
InChIKey: PNYXTGUGWYUTNA-BDLYKZPXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 697.55, ALogP 0.53, HBA 12, HBD 7, PSA 212.85, QED 0.08
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IRHOCZWSXXMYMD-VCFYQMGGSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain.
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 791.87, ALogP 1.67, HBA 14, HBD 9, PSA 262.51, QED 0.03
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCN=C=S
InChIKey: YFYOMNAXPYLINO-ZCFZTJMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 618.68, ALogP 1.12, HBA 13, HBD 6, PSA 196.11, QED 0.08
Compound (SMILES): COc1ccc(N/C(S)=N/CCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1
InChIKey: OGMFWNIJXJDAHK-IFEJDVHESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain.
Measurement: Ki = 8.52 nM (pChEMBL 8.069999694824219)
Descriptors: MW 741.83, ALogP 2.43, HBA 13, HBD 8, PSA 217.37, QED 0.04
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4=CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HPDZGAGMDATLJH-FIALEDGQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 395.42, ALogP 0.49, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): N#Cc1ccc(N/C(S)=N/CCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1
InChIKey: BDCOMMSWGPRDDV-IFEJDVHESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain.
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 736.82, ALogP 2.29, HBA 13, HBD 8, PSA 231.93, QED 0.04
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: HTSGFLSECZTQRO-FSKOQRQXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain.
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 801.75, ALogP 3.11, HBA 12, HBD 8, PSA 208.14, QED 0.02
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCC4=CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OSZHZNOLGZAWPW-BEBASYGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.47, ALogP 1.27, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QEDXFGSZFSLPSU-TWADQQKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain.
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 756.8, ALogP 2.33, HBA 14, HBD 8, PSA 251.28, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: GBZRPKUAIDSYKA-LLMQLYRVSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.38, ALogP -1.62, HBA 13, HBD 5, PSA 217.8, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PYUYIZYUXZOCPF-LLMQLYRVSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 493.93, ALogP -1.57, HBA 13, HBD 5, PSA 217.8, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)NOC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IDNRQFLMXVACJA-LOVLJXCNSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.5, ALogP -2.72, HBA 13, HBD 6, PSA 229.83, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2cnc3c(NC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: BCVBJXQWJBXGPQ-LOVLJXCNSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 599.41, ALogP -1.16, HBA 13, HBD 5, PSA 203.81, QED 0.17
Compound (SMILES): CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: FLTXQDUGYDSHQB-MINKBCJLSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.42, ALogP -1.91, HBA 14, HBD 5, PSA 217.8, QED 0.16
Compound (SMILES): C#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: SSGGLIACHXJUIJ-HFCNYBATSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.51, ALogP -2.24, HBA 13, HBD 5, PSA 217.8, QED 0.25
Compound (SMILES): CSCC[C@H](N)C(=O)NS(=O)(=O)NOC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GFSGGUAIONSFBJ-VUTIGSQVSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 492.54, ALogP -3.01, HBA 14, HBD 6, PSA 229.83, QED 0.18
Compound (SMILES): C#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CCSC)[C@@H](O)[C@H]3O)c2n1
InChIKey: BRUYVQUGDVFQHC-XBOGQWRSSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.55, ALogP -2.53, HBA 14, HBD 5, PSA 217.8, QED 0.22