lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc1
InChIKey: KMCXTLBXZUPRRA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 2.62, HBA 8, HBD 2, PSA 114.85, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc1F
InChIKey: CHGVCPPFYQOGNK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 3.21, HBA 7, HBD 2, PSA 97.78, QED 0.5
Compound (SMILES): O=c1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc[nH]1
InChIKey: YFJPSLNOMOYYLM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)s1
InChIKey: KMKCCXCIFFAGLP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.5, ALogP 3.14, HBA 8, HBD 2, PSA 97.78, QED 0.51
Compound (SMILES): NC(=O)c1cnc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)s1
InChIKey: FDNGEFYYIKFSHM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.49, ALogP 2.53, HBA 9, HBD 2, PSA 110.67, QED 0.51
Compound (SMILES): NC(=O)c1ncc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)s1
InChIKey: UKTMKXVQOAOJBY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.49, ALogP 2.53, HBA 9, HBD 2, PSA 110.67, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cs1
InChIKey: XXKMGNYNRUVACE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.5, ALogP 3.14, HBA 8, HBD 2, PSA 97.78, QED 0.51
Compound (SMILES): O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4nccn34)ccc21
InChIKey: PMFMZQFBDGJDMA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.48, ALogP 3.22, HBA 7, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): OC(=S)c1ccccc1
InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 138.19, ALogP 1.92, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1cc(C)o/c(=N/O)c1
InChIKey: RGIHLYZDGZKVDV-BQYQJAHWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 139.15, ALogP 1.19, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): O/N=c1/ccc2ccccc2o1
InChIKey: QIRWWZNGZWYHHM-KTKRTIGZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 161.16, ALogP 1.72, HBA 3, HBD 1, PSA 45.73, QED 0.47
Compound (SMILES): Cc1cc(NCCO)nc(-c2ccc(Br)cc2)n1
InChIKey: DUKPGOOUJNUIOI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells co-transfected with pCRE-Luc assessed as induction in cAMP level after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.18, ALogP 2.62, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)ccc21
InChIKey: ZDLDULHTZCUMMG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.47, ALogP 2.61, HBA 8, HBD 2, PSA 96.68, QED 0.52
Compound (SMILES): NC(=O)c1coc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)c1
InChIKey: KZTNHAMBYWWRGL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.43, ALogP 2.67, HBA 8, HBD 2, PSA 110.92, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)co1
InChIKey: JRHQKCWEMQJDGE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.43, ALogP 2.67, HBA 8, HBD 2, PSA 110.92, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cc[nH]c(=O)c4)n4ccnc34)cc2)CC1
InChIKey: ZVZVQBGWLHCMII-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 401.47, ALogP 2.58, HBA 7, HBD 2, PSA 81.56, QED 0.55
Compound (SMILES): c1nc2c(Nc3ccc(N4CCOCC4)cc3)ncc(-c3cn[nH]c3)n2n1
InChIKey: WSPYBPVYCFYIRM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA
Measurement: IC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.4, ALogP 2.09, HBA 8, HBD 2, PSA 96.26, QED 0.57
Compound (SMILES): C/C=C/C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])CC(C(=O)[O-])=C[C@H]1OC(CC)CC.[K+]
InChIKey: ZVBZOYZSHHJLSP-RHGOGRSVSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as substrate incubated for 2 hrs prior to substrate addition measured after 5 hrs by fluorimetry
Measurement: IC50 = 99295 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 2.71, HBA 4, HBD 2, PSA 124.39, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O.[K+]
InChIKey: RMKLGDANHHPHHP-LUHWTZLKSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as substrate incubated for 2 hrs prior to substrate addition measured after 5 hrs by fluorimetry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 310.35, ALogP 2.16, HBA 4, HBD 2, PSA 124.39, QED 0.42
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N)[C@H]1NC(C)=O.[K+]
InChIKey: MGDJOHGESXQWMU-LUHWTZLKSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as substrate incubated for 2 hrs prior to substrate addition measured after 5 hrs by fluorimetry
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C=CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)[O-])=C[C@H]1OC(CC)CC.[K+]
InChIKey: WKQXIYQYFFINFS-UHQOWUJDSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as substrate incubated for 2 hrs prior to substrate addition measured after 5 hrs by fluorimetry
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): C=CC(=O)N[C@@H]1[C@@H](NCC(C)C)CC(C(=O)[O-])=C[C@H]1OC(CC)CC.[K+]
InChIKey: ZOKBDQKAAPAHTN-JTCBYWPXSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as substrate incubated for 2 hrs prior to substrate addition measured after 5 hrs by fluorimetry
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 352.48, ALogP 2.26, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCNC(=N)N)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: VRUFYTYBRFFYNQ-SNYZSRNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 763.75, ALogP 2.83, HBA 9, HBD 5, PSA 206.06, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: ZFGODYIAIWOEAG-YCBFMBTMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 777.78, ALogP 3.22, HBA 9, HBD 5, PSA 206.06, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: XGYJUZPXSTVACG-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 707.7, ALogP 3.94, HBA 7, HBD 1, PSA 118.14, QED 0.34
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: CSSYLBLKNFIEBV-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 735.75, ALogP 4.72, HBA 7, HBD 1, PSA 118.14, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RBYKIGQSAQBWNL-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 749.78, ALogP 5.11, HBA 7, HBD 1, PSA 118.14, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: QODFQBKVDPGSCR-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 763.81, ALogP 5.5, HBA 7, HBD 1, PSA 118.14, QED 0.18
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in HEK293T cells preincubated for 30 mins prior A23187-induced activation measured after 6 hrs by Griess assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2F)c1
InChIKey: PMZVISPCVPVOFN-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.46, ALogP 2.05, HBA 5, HBD 3, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
InChIKey: CNZPKQOAIMARQF-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.5, ALogP 1.92, HBA 6, HBD 3, PSA 81.43, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
InChIKey: YLQFJYDIDCSGLP-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.47, ALogP 1.61, HBA 6, HBD 4, PSA 92.43, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccco2)c1
InChIKey: JGPWHIBNRITPFL-WMLDXEAASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.43, ALogP 1.5, HBA 6, HBD 3, PSA 85.34, QED 0.64
Compound (SMILES): Cc1cc(C)nc(N)c1.Cl
InChIKey: IVYNRBIBKZSDHN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in HEK293T cells preincubated for 30 mins prior A23187-induced activation measured after 6 hrs by Griess assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CZOYTUWENNKTEB-OUUBHVDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.59, ALogP -0.3, HBA 12, HBD 3, PSA 198.65, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CCJBAOGUTFGYCW-YMQHIKHWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 575.62, ALogP -0.62, HBA 12, HBD 3, PSA 198.65, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GZXJSBLSJIPTHM-QMCAAQAGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 589.65, ALogP -0.58, HBA 12, HBD 3, PSA 198.65, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LZSNZHCGBZCKRL-GQUPQBGVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 604.62, ALogP -1.47, HBA 13, HBD 4, PSA 227.75, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CZOYTUWENNKTEB-LCWAXJCOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.59, ALogP -0.3, HBA 12, HBD 3, PSA 198.65, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CCJBAOGUTFGYCW-XDWAVFMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.62, ALogP -0.62, HBA 12, HBD 3, PSA 198.65, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GZXJSBLSJIPTHM-CDJZJNNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 589.65, ALogP -0.58, HBA 12, HBD 3, PSA 198.65, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LZSNZHCGBZCKRL-WVXKDWSHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 604.62, ALogP -1.47, HBA 13, HBD 4, PSA 227.75, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DPKJCZARKQYRBH-HNGBAHPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 849.84, ALogP -0.76, HBA 20, HBD 3, PSA 296.01, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VTHZQPKHTWURQR-RCQOQWBPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 863.87, ALogP -1.08, HBA 20, HBD 3, PSA 296.01, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HIPPBEHEOAILBH-CCHDLNLLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 877.9, ALogP -1.04, HBA 20, HBD 3, PSA 296.01, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WDFBMSONXFYEHT-RFRSCTKSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 892.87, ALogP -1.94, HBA 21, HBD 4, PSA 325.11, QED 0.07
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DPKJCZARKQYRBH-TZDACTGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 849.84, ALogP -0.76, HBA 20, HBD 3, PSA 296.01, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VTHZQPKHTWURQR-LZWHNZSHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 863.87, ALogP -1.08, HBA 20, HBD 3, PSA 296.01, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HIPPBEHEOAILBH-DWJUDJHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 877.9, ALogP -1.04, HBA 20, HBD 3, PSA 296.01, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NNC(=O)c3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WDFBMSONXFYEHT-FJYVYTOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 892.87, ALogP -1.94, HBA 21, HBD 4, PSA 325.11, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PECXPDOXZCZHML-RMPHRYRLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP -2.58, HBA 8, HBD 7, PSA 174.37, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: AXCCCZJZUNRODT-UJPOAAIJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.47, ALogP -2.9, HBA 8, HBD 7, PSA 174.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JEATYFJZADYIEM-RKQHYHRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.5, ALogP -2.86, HBA 8, HBD 7, PSA 174.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WSACTURKHQODAF-BZNQNGANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.47, ALogP -3.76, HBA 9, HBD 8, PSA 203.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PECXPDOXZCZHML-YBXAARCKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.44, ALogP -2.58, HBA 8, HBD 7, PSA 174.37, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: AXCCCZJZUNRODT-KSSYENDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.47, ALogP -2.9, HBA 8, HBD 7, PSA 174.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JEATYFJZADYIEM-MBJXGIAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 421.5, ALogP -2.86, HBA 8, HBD 7, PSA 174.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WSACTURKHQODAF-VFZGUZRASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.47, ALogP -3.76, HBA 9, HBD 8, PSA 203.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QLSJUBOKAWBLMY-YMJSIHPXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 555.58, ALogP -4.76, HBA 13, HBD 10, PSA 253.52, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: NEJCLTSPAQHOPT-CRINDFDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.61, ALogP -5.08, HBA 13, HBD 10, PSA 253.52, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QCRSWRRWTNXQPE-OIIXUNCGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 583.64, ALogP -5.04, HBA 13, HBD 10, PSA 253.52, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: UWEDBHSAACZEPG-PXNBZHPASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.61, ALogP -5.93, HBA 14, HBD 11, PSA 282.62, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QLSJUBOKAWBLMY-MUKCROHVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 555.58, ALogP -4.76, HBA 13, HBD 10, PSA 253.52, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: NEJCLTSPAQHOPT-BAGUKLQFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 569.61, ALogP -5.08, HBA 13, HBD 10, PSA 253.52, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QCRSWRRWTNXQPE-YAIANMIZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 583.64, ALogP -5.04, HBA 13, HBD 10, PSA 253.52, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: UWEDBHSAACZEPG-ZZXZVDIQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 598.61, ALogP -5.93, HBA 14, HBD 11, PSA 282.62, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RERIAKYZUKGJAO-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 662.66, ALogP 5.02, HBA 6, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RDUGYQQEXNRCGC-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 777.84, ALogP 5.89, HBA 7, HBD 1, PSA 118.14, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: MJFLFXGBXCYYBE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 734.75, ALogP 4.97, HBA 8, HBD 1, PSA 121.38, QED 0.26
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: ZQYNKQMSMAYILY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 706.69, ALogP 4.36, HBA 8, HBD 2, PSA 144.16, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: MOGLMCFKWQOTGR-SNYZSRNZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 721.71, ALogP 3.3, HBA 9, HBD 3, PSA 170.18, QED 0.27
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: UMACIFRMSHJBID-JCOPYZAKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 749.76, ALogP 3.9, HBA 9, HBD 2, PSA 147.4, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: BOGSDEWWCZKTRA-YCBFMBTMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 735.73, ALogP 3.69, HBA 9, HBD 3, PSA 170.18, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: UMBJVZXGRAFMLL-JMAPEOGHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 763.79, ALogP 4.29, HBA 9, HBD 2, PSA 147.4, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: VAPXGJLOVGWRSF-CZCBIWLKSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 778.82, ALogP 4.44, HBA 8, HBD 2, PSA 144.16, QED 0.19
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: VUOASTZPUHNEMP-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 708.75, ALogP 4.56, HBA 6, HBD 1, PSA 97.83, QED 0.31
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ITRSKYFIQGURRZ-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 722.78, ALogP 4.95, HBA 6, HBD 1, PSA 97.83, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: KHKJLJIWCXWDPT-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 736.81, ALogP 5.34, HBA 6, HBD 1, PSA 97.83, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: WABYOAMOACDXPL-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 750.83, ALogP 5.73, HBA 6, HBD 1, PSA 97.83, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: PCAXJJPBLHJFLG-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 764.86, ALogP 6.12, HBA 6, HBD 1, PSA 97.83, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCCC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: GGTOBIZIDZXHKA-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 676.69, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.34
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCN(C)CC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: MZYWBRKBYVVOQX-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 691.7, ALogP 4.17, HBA 7, HBD 1, PSA 101.07, QED 0.37
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CC5)CC[N+](C)(C)CC6)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: SFFYVRPLWQGRDX-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 706.74, ALogP 4.31, HBA 6, HBD 1, PSA 97.83, QED 0.37
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: YRNAVKVNVFIEOR-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 693.72, ALogP 4.42, HBA 7, HBD 1, PSA 101.07, QED 0.31
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: KXFIUNOZXUZGAY-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 707.74, ALogP 4.81, HBA 7, HBD 1, PSA 101.07, QED 0.29
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RTXNYEOMUYQTLP-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 749.83, ALogP 5.98, HBA 7, HBD 1, PSA 101.07, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: HZIYCCZTVOUUCW-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 678.7, ALogP 5.51, HBA 6, HBD 1, PSA 97.83, QED 0.3
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: HKUZMYZMWKQNLP-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 692.73, ALogP 5.9, HBA 6, HBD 1, PSA 97.83, QED 0.27
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RYYIEEWYHNPJIK-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 706.76, ALogP 6.29, HBA 6, HBD 1, PSA 97.83, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: XOULEAFMWQJXAH-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 720.78, ALogP 6.68, HBA 6, HBD 1, PSA 97.83, QED 0.17