lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)COCC(=O)O
InChIKey: SJFSUWJIKIBVTD-AWEZNQCLSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.52, ALogP 2.27, HBA 7, HBD 2, PSA 131.47, QED 0.56
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)/C=C/C(=O)O
InChIKey: RGWCTWGYEBDCNH-VNDWYCCKSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.51, ALogP 2.81, HBA 6, HBD 2, PSA 122.24, QED 0.61
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCC(=O)O
InChIKey: JCBVIKZBKZLYFN-AWEZNQCLSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.52, ALogP 3.04, HBA 6, HBD 2, PSA 122.24, QED 0.62
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)CSCC(=O)O
InChIKey: JCIHGZJEMNHEET-CQSZACIVSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.59, ALogP 2.99, HBA 7, HBD 2, PSA 122.24, QED 0.55
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)CSc1ccncc1
InChIKey: IDDCPHFFEUOPTQ-QGZVFWFLSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.64, ALogP 4.36, HBA 7, HBD 1, PSA 97.83, QED 0.45
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NS(C)(=O)=O
InChIKey: DYVHPJBHLVNHSQ-CYBMUJFWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 2.61, HBA 6, HBD 1, PSA 102.01, QED 0.74
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2CC(=O)O)cc1NC(C)=O
InChIKey: CIGIYKWNOXFSDY-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.46, ALogP 1.77, HBA 6, HBD 3, PSA 131.03, QED 0.56
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Cc4ccc5nc(N)sc5c4)n3c2)cn1
InChIKey: FKMBTSMUOCRZDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.42, ALogP 3.05, HBA 8, HBD 1, PSA 86.92, QED 0.52
Compound (SMILES): COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: WTKKFHIXNHMTGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.37, ALogP 4.53, HBA 7, HBD 0, PSA 78.34, QED 0.42
Compound (SMILES): COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cscn5)cn34)cc2c1
InChIKey: PKBNSFDYLATYAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.41, ALogP 4.69, HBA 7, HBD 0, PSA 65.2, QED 0.42
Compound (SMILES): COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: IWKHVILIVVOFFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.39, ALogP 3.97, HBA 7, HBD 0, PSA 70.13, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc([C@](C)(F)c4ccc5ncccc5c4)n3c2)sn1
InChIKey: FVLLNQSZSCOJJU-OAQYLSRUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.45, ALogP 5.08, HBA 6, HBD 0, PSA 55.97, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc([C@@](C)(F)c4ccc5ncccc5c4)n3c2)sn1
InChIKey: FVLLNQSZSCOJJU-NRFANRHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.45, ALogP 5.08, HBA 6, HBD 0, PSA 55.97, QED 0.42
Compound (SMILES): COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)ns5)cn34)cc2c1
InChIKey: WCZSECOAKCEWGT-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.48, ALogP 5.09, HBA 7, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: WIXYFSZDBHGKBE-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.41, ALogP 4.62, HBA 7, HBD 0, PSA 78.34, QED 0.42
Compound (SMILES): COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: GSBJPJUWSGZNCL-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.42, ALogP 4.06, HBA 7, HBD 0, PSA 70.13, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc([C@@H](C)c4ccc5ncccc5c4)n3c2)sn1
InChIKey: PGYRRMODSKSGTC-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.46, ALogP 5, HBA 6, HBD 0, PSA 55.97, QED 0.44
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)ns5)cn34)cc2c1
InChIKey: JBBFCPDEWSTXGG-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.49, ALogP 5.01, HBA 7, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cn(C)cn5)cn34)cc2c1
InChIKey: DFJHJPHCKSSQKP-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.43, ALogP 3.98, HBA 7, HBD 0, PSA 70.13, QED 0.45
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIKey: MTDAUBPAAGOYLK-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.43, ALogP 3.98, HBA 7, HBD 0, PSA 70.13, QED 0.45
Compound (SMILES): COc1cnc2ccc([C@@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: KAOXBGBUARKCMM-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.42, ALogP 4.54, HBA 7, HBD 0, PSA 78.34, QED 0.44
Compound (SMILES): COc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: KAOXBGBUARKCMM-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.42, ALogP 4.54, HBA 7, HBD 0, PSA 78.34, QED 0.44
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIKey: SCRRRLBPWUHHER-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.47, ALogP 4.56, HBA 8, HBD 0, PSA 87.57, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc(C(C)(C)c4ccc5ncc(O)cc5c4)n3c2)on1
InChIKey: YYNKMAWXIGYWDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 403.42, ALogP 4.41, HBA 7, HBD 1, PSA 89.34, QED 0.48
Compound (SMILES): COc1cnc2ccc(C3(c4nnc5c(F)cc(-c6cc(C)no6)cn45)CC3)cc2c1
InChIKey: URCNGWOVLTUSRQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 mins using gastrin peptide substrate by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.43, ALogP 4.47, HBA 7, HBD 0, PSA 78.34, QED 0.43
Compound (SMILES): CC[C@@H](c1ccc2ncc(OC)cc2c1)c1nnc2c(F)cc(-c3cc(C)no3)cn12
InChIKey: HDXFRCJMFMUEJJ-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC3 cells pre-incubated for 1 hr followed by human recombinant HGF stimulation for 10 mins by quantitative electrochemiluminescence immunoassay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.44, ALogP 4.93, HBA 7, HBD 0, PSA 78.34, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: MAIBBTQWLYABNH-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 333.31, ALogP -1.59, HBA 12, HBD 3, PSA 162.91, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.966 nM (pChEMBL 9.020000457763672)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: XLNLUOHNKKMJIG-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.34, ALogP -1.13, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PCCBWJONNFIZJH-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.78, ALogP -0.48, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.864 nM (pChEMBL 9.0600004196167)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IRRXNCFETDOCCQ-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.538 nM (pChEMBL 9.270000457763672)
Descriptors: MW 407.82, ALogP 0.05, HBA 12, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VBEDZGFOGYYFAA-VAKQMTRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.453 nM (pChEMBL 9.34000015258789)
Descriptors: MW 427.47, ALogP 0.43, HBA 12, HBD 3, PSA 148.92, QED 0.52
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UQOODWFWVKWKPZ-TXWJGDGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.728 nM (pChEMBL 9.140000343322754)
Descriptors: MW 461.91, ALogP 1.08, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OZWIQLJRUYENLH-BHETVNITSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 403.4, ALogP -0.63, HBA 13, HBD 3, PSA 158.15, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HAPGDXOGTRCUFO-GEVFMYGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 437.85, ALogP 0.03, HBA 13, HBD 3, PSA 158.15, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SLEKQRJDUVSCPY-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 461.85, ALogP 1.36, HBA 12, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HLHAFTISHRHDPF-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 496.29, ALogP 2.01, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccccc5I)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SXSHOTNATXYYEG-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 583.78, ALogP 1.69, HBA 12, HBD 3, PSA 148.92, QED 0.23
Compound (SMILES): CCCC(CCC)C(N)P(=O)(O)O
InChIKey: PERCJHHIZBJKQX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Human MetAP1b using Met-pNA as substrate
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 209.23, ALogP 1.67, HBA 2, HBD 3, PSA 83.55, QED 0.58
Compound (SMILES): O=C(CN1CCCCC1)N1CCN(C2(c3ccccc3)C3CC4CC(C3)CC2C4)CC1
InChIKey: FWWSZUFJAOWGCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human Jurkat cell membrane by liquid scintillation spectrometry
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 421.63, ALogP 3.97, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: YMVCKDVKXIOJRK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.5, ALogP 3.12, HBA 4, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: APDVLSKJSJILHD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CCc2c[nH]c3ccccc23)CC1
InChIKey: BBFIPEKVGBSHCU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.56, ALogP 3.44, HBA 4, HBD 2, PSA 60.6, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: PDKZRJZOEVFDRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.58, ALogP 3.83, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: KFVKNXBBOWVJKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.53, ALogP 3.13, HBA 5, HBD 2, PSA 69.83, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: GVRSOZBKXDJGAJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.5, ALogP 2.82, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: FKSSSJHSNYWMJK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.5, ALogP 3.03, HBA 6, HBD 2, PSA 103.74, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccc(Br)cc3[nH]2)CC1
InChIKey: BPJYGSOSCIHFSO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.4, ALogP 3.88, HBA 4, HBD 2, PSA 60.6, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: UYEZXWNQNFQUCD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 426.95, ALogP 3.77, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cn(C)c3ccccc23)CC1
InChIKey: ZAQWTEPNQWYHIK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccc3n2Cc2ccccc2)CC1
InChIKey: MXBCYDNSCFOPAO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 482.63, ALogP 4.64, HBA 5, HBD 1, PSA 49.74, QED 0.35
Compound (SMILES): Cc1nc2sc(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: OHKMCXXSKPPQEQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 243.29, ALogP 2.36, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(=O)[nH]c(C)nc3s2)cc1
InChIKey: VVORYVGZKNPDGW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 273.32, ALogP 2.36, HBA 5, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3c(=O)[nH]c(C)nc3s2)cc1
InChIKey: SMWSBPKSUUUDLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 257.32, ALogP 2.66, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1nc2sc(-c3ccc(Cl)cc3)nc2c(=O)[nH]1
InChIKey: KZSZOHWHDZGQAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.74, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1nc2sc(-c3ccc(F)cc3)nc2c(=O)[nH]1
InChIKey: OYECRNGLIYYTBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 261.28, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1cccc(-c2nc3c(=O)[nH]c(C)nc3s2)c1
InChIKey: ZCVFBGRKSIIXMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 257.32, ALogP 2.66, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1nc2sc(-c3cccc(Cl)c3)nc2c(=O)[nH]1
InChIKey: MFJWRYHNRNNAOV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 277.74, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1nc2sc(-c3cccc(F)c3)nc2c(=O)[nH]1
InChIKey: CVKURGINOFELMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 261.28, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1nc2sc(Cc3ccccc3)nc2c(=O)[nH]1
InChIKey: QUYOPQXZVQFFFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 257.32, ALogP 2.28, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): Cc1nc2sc(-c3cccs3)nc2c(=O)[nH]1
InChIKey: NQYFSOVIJYHGIU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 249.32, ALogP 2.42, HBA 5, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Cc1nc2sc(-n3cccc3)nc2c(=O)[nH]1
InChIKey: ACLCHBCQJQXFJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 232.27, ALogP 1.48, HBA 5, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): COc1cccc(Nc2nc3c(=O)[nH]c(C)nc3s2)c1
InChIKey: KKQRKKPHRYDCML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.33, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc3c(=O)[nH]c(C)nc3s2)c1
InChIKey: UUIWRGSXXUQBRD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.33, ALogP 2.74, HBA 5, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CCOc1nc(C)nc2sc(Nc3cccc(OC)c3)nc12
InChIKey: BJINVVGGPNVGHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.39, ALogP 3.55, HBA 7, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3)ccc21
InChIKey: LYJLSFCGAWKCDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 488.52, ALogP 3.73, HBA 6, HBD 4, PSA 137.33, QED 0.21
Compound (SMILES): Cc1ccccc1N(CCC(=O)O)C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1F)n2C
InChIKey: MADJUFXLRYLAOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 502.55, ALogP 4.04, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3F)ccc21
InChIKey: OOAZYCAGKGLCBH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 506.51, ALogP 3.87, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): COc1cccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1
InChIKey: KRSAIDAGFIQHKH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 518.55, ALogP 3.74, HBA 7, HBD 4, PSA 146.56, QED 0.18
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(F)c3)ccc21
InChIKey: VXHVCHCIBLEMEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 506.51, ALogP 3.87, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): COc1ccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)cc1
InChIKey: LWEUEDJYLBHXAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 16.32 nM (pChEMBL 7.789999961853027)
Descriptors: MW 518.55, ALogP 3.74, HBA 7, HBD 4, PSA 146.56, QED 0.18
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3)ccc21
InChIKey: FKEYMTIYCZZRMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 506.51, ALogP 3.87, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: GEKYNTRKYSTSLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 489.51, ALogP 3.13, HBA 7, HBD 4, PSA 150.22, QED 0.21
Compound (SMILES): Cc1ccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)nc1
InChIKey: ZLPRAKFLAXBDOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 23.96 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.54, ALogP 3.43, HBA 7, HBD 4, PSA 150.22, QED 0.2
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3)ccc21
InChIKey: PCHLJHIZYCJIRV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 502.55, ALogP 4.21, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3C)ccc21
InChIKey: OTENLGUOGPNQJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 516.58, ALogP 4.52, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3OC)ccc21
InChIKey: XTYGSCUQCSCHAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assay
Measurement: IC50 = 21.55 nM (pChEMBL 7.670000076293945)
Descriptors: MW 532.58, ALogP 4.22, HBA 7, HBD 4, PSA 146.56, QED 0.17
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCc1nn[nH]n1
InChIKey: VLDDKUODQSBGGK-AWEZNQCLSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 429.54 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.55, ALogP 2.32, HBA 8, HBD 2, PSA 139.4, QED 0.49
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@@H](C)[C@H]1C(=O)O
InChIKey: JYPZDNNVIUTBPU-CRPXVTAWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.55, ALogP 4.24, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O
InChIKey: ZXGLREMHQRTJAV-XBKVZVGVSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.56, ALogP 3.14, HBA 6, HBD 2, PSA 122.24, QED 0.61
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)Cc1ccnc(F)c1
InChIKey: JZXDZIZXVVZIMA-INIZCTEOSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.56, ALogP 3.95, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)Cc1ccnc(C#N)c1
InChIKey: UJORNHGKEIZKLD-KRWDZBQOSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 680.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.58, ALogP 3.68, HBA 7, HBD 1, PSA 121.62, QED 0.52
Compound (SMILES): COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)CCC(=O)O
InChIKey: WYNFWEHUNYACRN-CYBMUJFWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.5, ALogP 2.73, HBA 6, HBD 3, PSA 133.24, QED 0.55
Compound (SMILES): COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@H](C)[C@@H]1C(=O)O
InChIKey: WDYAHXCZHAJKRJ-PSVKNFIHSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.52, ALogP 3.94, HBA 7, HBD 3, PSA 142.47, QED 0.42
Compound (SMILES): COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@H]1[C@H](C)[C@H]1C(=O)O
InChIKey: BOUYGLCEMXONNM-YVACJMOASA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.54, ALogP 2.84, HBA 6, HBD 3, PSA 133.24, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
InChIKey: CWWOHKJKERHVSH-ZKHIMWLXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIKey: OKJRJJXKSVCWCZ-ZKHIMWLXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
InChIKey: OPPZNEHAUJDDQH-OEUJLIAZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: JBDFGDJIQMKOLL-PAPPXSOASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.48, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIKey: YIWNIULQOQYDHI-OEUJLIAZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1cncn1
InChIKey: SGIXQYIBOKEGHO-BPSSIEEOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.5, ALogP 4.14, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1ccnc1
InChIKey: FTUFHQWVSSQOHN-CPDXTSBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.51, ALogP 4.75, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): Cc1cccc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12
InChIKey: WDNOGBGOEZBZFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.4, ALogP 4.75, HBA 6, HBD 1, PSA 75.24, QED 0.57
Compound (SMILES): Cc1cccc(C)c1Oc1nc(Nc2ccc(CC#N)cc2)cn2ccnc12
InChIKey: CJGWITPHRYQFCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.43, ALogP 4.95, HBA 6, HBD 1, PSA 75.24, QED 0.54
Compound (SMILES): Cc1cccc(C)c1Oc1nc(Nc2ccc(Cl)cc2)cn2ccnc12
InChIKey: ICYPXJALIDDQTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.84, ALogP 5.54, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)cn3ccnc23)c(C)c1
InChIKey: RAYZQYFQVRHKQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.43, ALogP 5.06, HBA 6, HBD 1, PSA 75.24, QED 0.54
Compound (SMILES): Cc1cc(C)c(Oc2nc(Nc3ccc([N+](=O)[O-])cc3)cn3ccnc23)c(C)c1
InChIKey: ONMAXWAOQLOZNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.42, ALogP 5.1, HBA 7, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): Cc1cc(C)c(Oc2nc(Nc3ccc(CC#N)cc3)cn3ccnc23)c(C)c1
InChIKey: AQTYAAXBBQIAHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.46, ALogP 5.26, HBA 6, HBD 1, PSA 75.24, QED 0.51
Compound (SMILES): Cc1cc(C)c(Oc2nc(Nc3ccc(Cl)cc3)cn3ccnc23)c(C)c1
InChIKey: NQSHXMGADFCSKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 378.86, ALogP 5.84, HBA 5, HBD 1, PSA 51.45, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12
InChIKey: UVSYFAHXAFJUSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.41, ALogP 4.63, HBA 7, HBD 1, PSA 99.03, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc([N+](=O)[O-])cc2)cn2ccnc12
InChIKey: OLRWAINCMHMOHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-labeled dUTP incorporation into DNA using poly(A) x oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.4, ALogP 4.66, HBA 8, HBD 1, PSA 118.38, QED 0.38