lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccccc2Cl)C3)cc1
InChIKey: JRYJSKZSQZTOIH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.93, ALogP 3.85, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cc1
InChIKey: SMVHRGCRHJGCQH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.04, ALogP 4.89, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-c4nnc(C)o4)cc2)C3)cc1
InChIKey: RFHKLBUHNHHKDG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.55, ALogP 3.56, HBA 7, HBD 0, PSA 80.93, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4cccn4)cc2)C3)cc1
InChIKey: RJRLHHFDUWHJMV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.55, ALogP 3.38, HBA 6, HBD 0, PSA 59.83, QED 0.56
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4nccn4)cc2)C3)cc1
InChIKey: IAZASEBIEQOFAV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 447.54, ALogP 2.78, HBA 7, HBD 0, PSA 72.72, QED 0.55
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4nccn4)cc2Cl)C3)cc1
InChIKey: BNLUKHOWAIVTJO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.98, ALogP 3.43, HBA 7, HBD 0, PSA 72.72, QED 0.51
Compound (SMILES): CCCOc1ccc(CN2CC3(CCN(C(=O)Cc4ccc(OC)cc4)CC3)C2)cn1
InChIKey: JVLMJTHFAZVCKD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.56, ALogP 3.55, HBA 5, HBD 0, PSA 54.9, QED 0.65
Compound (SMILES): CC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4nc5ccccc5s4)CC3)C2)cc1
InChIKey: STFHTGMPYZSCNN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 463.65, ALogP 5, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4n[nH]c5ccccc45)CC3)C2)cc1
InChIKey: XRAFRUABFQKXNA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.6, ALogP 4.26, HBA 4, HBD 1, PSA 61.46, QED 0.59
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cn1
InChIKey: AQCPQLJDKUENRK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 488.03, ALogP 4.28, HBA 6, HBD 0, PSA 64.13, QED 0.53
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3)C4)nc2s1
InChIKey: XMMNYPRUXVXHJM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.6, ALogP 2.95, HBA 8, HBD 0, PSA 71.56, QED 0.46
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic acetylcholine receptor M2 (unknown origin)
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5cccn5)cc3)C4)nc2s1
InChIKey: NVNIXSSBXHXXSY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.61, ALogP 3.56, HBA 7, HBD 0, PSA 58.67, QED 0.46
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-c5ncccn5)cc3)C4)nc2s1
InChIKey: PBNZRGKDARJEKD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.62, ALogP 3.83, HBA 7, HBD 0, PSA 66.63, QED 0.44
Compound (SMILES): O=C(Cc1cn2cc(Cl)ccc2n1)N1CCC2(CC1)CN(Cc1ccc(-n3nccn3)cc1)C2
InChIKey: DCLQMFDFJZLAQH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 475.98, ALogP 3.24, HBA 7, HBD 0, PSA 71.56, QED 0.44
Compound (SMILES): O=C(Cc1cn2cc(Cl)ccc2n1)N1CCC2(CC1)CN(Cc1ccc(-c3ncccn3)cc1)C2
InChIKey: ALJLTMVYVWFNTN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.01, ALogP 4.11, HBA 6, HBD 0, PSA 66.63, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIKey: PBFVZISIBPPZNE-SYZWNRCCSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 711.73, ALogP -1.68, HBA 11, HBD 9, PSA 283.07, QED 0.1
Compound (SMILES): C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: OOMGUJKOXVKRQJ-MNRPCKSNSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 727.73, ALogP -2.71, HBA 12, HBD 10, PSA 303.3, QED 0.09
Compound (SMILES): C[C@H](N)C(=O)N(C)[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: OOMGUJKOXVKRQJ-RNRIYRNDSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 727.73, ALogP -2.71, HBA 12, HBD 10, PSA 303.3, QED 0.09
Compound (SMILES): C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN
InChIKey: KKQKZKYDFYJKJR-NRAPTNFNSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 876.88, ALogP -2.67, HBA 14, HBD 12, PSA 352.63, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN
InChIKey: QHGGYOMGXGMBFI-NRAPTNFNSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 876.88, ALogP -2.67, HBA 14, HBD 12, PSA 352.63, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)CN
InChIKey: JXXCWLVMGYXUTL-MGIKLZRCSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 713.71, ALogP -3.1, HBA 12, HBD 10, PSA 303.3, QED 0.08
Compound (SMILES): C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN
InChIKey: KKQKZKYDFYJKJR-BUUJCHIHSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 876.88, ALogP -2.67, HBA 14, HBD 12, PSA 352.63, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](Cc1cccc(O)c1)NC(=O)CN
InChIKey: KKQKZKYDFYJKJR-OKVWYGMZSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 876.88, ALogP -2.67, HBA 14, HBD 12, PSA 352.63, QED 0.05
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)nn2)n1
InChIKey: POKKSIROKFEGGD-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 356.48, ALogP 3.66, HBA 6, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)cn2)n1
InChIKey: RSQBWZXGBNFFHL-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.46, ALogP 4.24, HBA 5, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)cn2)n1
InChIKey: DNKZEMYIKPNZFQ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.49, ALogP 4.27, HBA 5, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1csc(N(C(=O)C(C)Sc2ccc(-c3ccccc3)nn2)C2CC2)n1
InChIKey: PUVLCLUXGUVHNN-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.54, ALogP 4.58, HBA 6, HBD 0, PSA 58.98, QED 0.57
Compound (SMILES): CCC(Sc1ccc(-c2ccccc2)nn1)C(=O)N(c1nc(C)cs1)C1CC1
InChIKey: HLIHCXUJNRXKDK-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.57, ALogP 4.97, HBA 6, HBD 0, PSA 58.98, QED 0.51
Compound (SMILES): Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1
InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.51, ALogP 4.2, HBA 6, HBD 0, PSA 58.98, QED 0.6
Compound (SMILES): Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CCC2)n1
InChIKey: ZAJGNGILMGFMHC-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 396.54, ALogP 4.59, HBA 6, HBD 0, PSA 58.98, QED 0.57
Compound (SMILES): Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CCCC2)n1
InChIKey: AKBWHAQEYOVDOB-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 410.57, ALogP 4.98, HBA 6, HBD 0, PSA 58.98, QED 0.54
Compound (SMILES): CCCN1C(=O)N(C)C(=O)C(C(=O)CSc2nnc(Cc3ccccc3)o2)C1N
InChIKey: PCCUTICCODNNOQ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.49, ALogP 1.53, HBA 8, HBD 1, PSA 122.63, QED 0.51
Compound (SMILES): CN(C)C1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PRQMWOGCLLGXFR-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.41, ALogP 2.15, HBA 5, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: NLBKERHFPOFITH-OJNRTJSBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.48, ALogP 3.11, HBA 6, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2N2CCNCC2)S1
InChIKey: OOYZNZPKFQSWHZ-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.36, ALogP 1.42, HBA 5, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: OINUTZGUCFIHAF-BZPKPHBRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 289.36, ALogP 1.55, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: NJYIOPRYGAGQCB-ISAHRAOESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 323.81, ALogP 2.2, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@H]1CCN(c2cc(Cl)ccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: NLQUZLBPOZVPHA-IUIMMGEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.81, ALogP 2.2, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Cl)c2N2CCNCC2)S1
InChIKey: RCQQWKQETBJWOO-FLIBITNWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.81, ALogP 2.07, HBA 5, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: WLJWSUVXFQUAHY-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: ZLDXTUTZYPVCKG-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 337.83, ALogP 2.59, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@@H]1CCCN(c2c(Br)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PYWZTKODXYPZLR-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 382.28, ALogP 2.7, HBA 5, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: GJSKIXCETHIGQQ-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 333.41, ALogP 1.95, HBA 6, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: YPGUAMCIYVJFOJ-OJLMPMFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 347.44, ALogP 2.34, HBA 6, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: FBEUTZRQCSCWQM-SLVCOGOPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 375.49, ALogP 2.97, HBA 6, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: ULMRMVZQMKZWKJ-MLJKTZRHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 361.47, ALogP 2.73, HBA 6, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 380.47, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c21
InChIKey: RBVREWVCSCUBOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.86, ALogP 4.49, HBA 7, HBD 3, PSA 100.88, QED 0.37
Compound (SMILES): Cn1ncc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc21
InChIKey: NXBDRZNDPDCAAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.89, ALogP 4.5, HBA 8, HBD 2, PSA 90.02, QED 0.41
Compound (SMILES): OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: OSBNTMYQLUCHOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 437.91, ALogP 5.22, HBA 8, HBD 2, PSA 85.09, QED 0.38
Compound (SMILES): CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AAGKMGNYUYCEPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 478.97, ALogP 5.37, HBA 8, HBD 2, PSA 93.96, QED 0.33
Compound (SMILES): CC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21.CS(=O)(=O)O
InChIKey: QOKRWXHTPQROBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.02, ALogP 5.12, HBA 9, HBD 3, PSA 114.19, QED 0.26
Compound (SMILES): CC(C)(CO)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: FWRVTLDCKFPGCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 537.05, ALogP 5.37, HBA 9, HBD 3, PSA 114.19, QED 0.23
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21)S(C)(=O)=O
InChIKey: SVRFIUCPQRDGOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 585.11, ALogP 5.17, HBA 10, HBD 2, PSA 128.1, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21.CS(=O)(=O)O
InChIKey: DEYDYBZFBZRFGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 521.05, ALogP 6.39, HBA 8, HBD 2, PSA 93.96, QED 0.26
Compound (SMILES): Cl.O=C(NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21)[C@@H]1CCCN1
InChIKey: QUXPQSWQUFCUAQ-BDQAORGHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.05, ALogP 5.1, HBA 9, HBD 3, PSA 105.99, QED 0.25
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ZVVZHSQXKXOTQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 364.42, ALogP 1.32, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)=NCC2
InChIKey: STVYJCDTYMALCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.41, ALogP 1.74, HBA 5, HBD 1, PSA 90.98, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2
InChIKey: ILYZTAPALYJTGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 348.42, ALogP 1.59, HBA 5, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2
InChIKey: HSQVOQSOKMWWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 427.5, ALogP 0.5, HBA 6, HBD 2, PSA 142.02, QED 0.71
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NKOKQAGHHDCNEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.4, ALogP 1.32, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): CCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HUTCTQGBOFUZJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 348.42, ALogP 1.71, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CCCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JQKUUTIDLBKUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.45, ALogP 2.1, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2cccc(O)c2)cc1
InChIKey: WBMSDTCLWXOAMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 320.37, ALogP 1.01, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RZQVMYVIRNCVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.38, ALogP 1.74, HBA 4, HBD 1, PSA 81.75, QED 0.94
Compound (SMILES): CCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RUQPWGQOABAKNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 330.41, ALogP 2.13, HBA 4, HBD 1, PSA 81.75, QED 0.93
Compound (SMILES): CCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: JZLBHEVJRGBJFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 344.44, ALogP 2.52, HBA 4, HBD 1, PSA 81.75, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCc3cc(O)ccc32)cc1
InChIKey: BSQSUGPHNSATLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 302.36, ALogP 1.43, HBA 4, HBD 2, PSA 92.75, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AWTVGRZDCSRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 318.4, ALogP 1.58, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AUFUQBMVEMXWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.43, ALogP 1.97, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: LCSOKKPGIKPBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 346.45, ALogP 2.36, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C2NCCc3cc(O)ccc32)cc1
InChIKey: UCPBPGUNLAWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 304.37, ALogP 1.27, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: VCPPWFUNSXHCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.48, ALogP 0.49, HBA 5, HBD 2, PSA 132.79, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: ULDIKWJEEXBIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4165 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.51, ALogP 0.88, HBA 5, HBD 2, PSA 132.79, QED 0.75
Compound (SMILES): CCCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: WDZMJMVYJWIEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.53, ALogP 1.27, HBA 5, HBD 2, PSA 132.79, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2c3ccc(O)cc3CCN2S(N)(=O)=O)cc1
InChIKey: IMCCJXZOAPRMSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 383.45, ALogP 0.19, HBA 5, HBD 3, PSA 143.79, QED 0.69
Compound (SMILES): CCCCN(CCCC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: BUGANUQTSIOQSA-RSGUCCNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCCCN(CCCC)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: HKORVIPCMMZOSU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.48, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): CN(CCOC/C=C/c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: RHGBERGTVQEGML-FNXZNAJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(CCOCCCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: JHFJCYQSFOZPIA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(CCOC/C=C/c1ccccc1)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: YWUFDWDZCJJPIC-FNXZNAJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(CCOCCCc1ccccc1)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: FCOBTRSOPGLUSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.44, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CN(CCCc1ccccc1)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: CWOVTUFCAAFWMB-NSPIFIKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CN(CCCc1ccccc1)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: LYZMXGZMNZLKPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.47, ALogP 4.2, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): C(=C/c1ccccc1)\COCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: HPOGLUHHCLXWQD-YGCVIUNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.39, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: RCBJAKOQFKBIHT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.32, ALogP 2.2, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN(C)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: JDDHLXSTCZKJNV-MLBSPLJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.28, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCN(CC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: JMMZDMGEHVIUGU-YGCVIUNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 3.06, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCN(CC)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: FCHORDUJLDLROT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.37, ALogP 2.98, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CCCN(CCC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: AKVZHJJJFPTBMO-YGCVIUNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCN(CCC)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: QWWHFMBZJXUALY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.43, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCN(CC)C(=O)COC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: PZHJESUHCLEHKP-YGCVIUNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.58, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCN(CC)C(=O)COCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: FLMNPDMHADXFAW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.5, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): C=CCN(CC=C)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: JGWJEKJRKYBQJR-YGCVIUNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.39, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): C=CCN(CC=C)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: JFEGIHWCMUZCGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.39, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CCC(C)OCc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: QSZLCXRQDUAIGJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Uruguay/716/2007(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.4, ALogP 1.55, HBA 5, HBD 3, PSA 107.3, QED 0.66
Compound (SMILES): CCC(CC)OCc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: SVTOQYBDETYBOD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Uruguay/716/2007(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.43, ALogP 1.94, HBA 5, HBD 3, PSA 107.3, QED 0.62
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCC2(CO)CO)c(COc2ccccc2)c1
InChIKey: KVJPNIGLHPPEPD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Uruguay/716/2007(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.39, ALogP 1.81, HBA 5, HBD 3, PSA 107.3, QED 0.69
Compound (SMILES): CCCC(CCC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: JUNSSTMPEDFKOL-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Wisconsin/67/2005(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.48, ALogP 2.99, HBA 4, HBD 3, PSA 98.07, QED 0.58
Compound (SMILES): CCC(=Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO)CC
InChIKey: BOIJNHMNUWDKGW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Brisbane/59/2007(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.41, ALogP 2.44, HBA 4, HBD 3, PSA 98.07, QED 0.7