lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCc3ccccn3)c2c1
InChIKey: QZIHKLASBXVBPD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.4, ALogP 3.74, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCCc3ccncc3)c2c1
InChIKey: SDYQZLQJADODFL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.42, ALogP 3.79, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
InChIKey: RNLNRXGCWGOQMW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11 using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki >= 4793 nM (pChEMBL 5.318999767303467)
Descriptors: MW 326.4, ALogP 3.33, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCOCC3)c2c1
InChIKey: VFFZRVLFFCXMEW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 340.43, ALogP 3.58, HBA 5, HBD 2, PSA 72.06, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCCC3CCOCC3)c2c1
InChIKey: QOJRQCFGSFHOLY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.45, ALogP 3.97, HBA 5, HBD 2, PSA 72.06, QED 0.73
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCCCO3)c2c1
InChIKey: RCUCFFJDNMXZAV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.43, ALogP 3.72, HBA 5, HBD 2, PSA 72.06, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CNCCO3)c2c1
InChIKey: MDMMKXOMSGCFKD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.42, ALogP 2.14, HBA 6, HBD 3, PSA 84.09, QED 0.67
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CN(C)CCO3)c2c1
InChIKey: WRGKRLZCNHYJOI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.44, ALogP 2.48, HBA 6, HBD 2, PSA 75.3, QED 0.75
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCNCC3)c2c1
InChIKey: OTMFQFPMUBUHSM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.42, ALogP 2.9, HBA 5, HBD 3, PSA 74.86, QED 0.69
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCNCC3)c2c1
InChIKey: OMCOUOOGAGOGRF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.44, ALogP 3.15, HBA 5, HBD 3, PSA 74.86, QED 0.68
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N(C)C3CCOCC3)c2c1
InChIKey: YAFQGGIGSJJMRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.43, ALogP 3.35, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(OC3CCOCC3)c2c1
InChIKey: RGENFNIXOJVCRP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): COc1cccc(C2NC(=S)N(C)C3=C2C(=O)c2ccccc23)c1
InChIKey: XYGCJFPIVHXCSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.42, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COCCCOc1cccc(C2NC(=O)NC3=C2C(=O)c2ccccc23)c1
InChIKey: HNEVLTMGONUBIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.4, ALogP 3.06, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COc1cccc(C2C3=C(NC(=S)N2C)c2ccccc2C3=O)c1
InChIKey: UOCMRDFQMNTZKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cccc(C2NC(=O)NC3=C2C(=O)c2ccccc23)c1
InChIKey: UBPCAFJGUWNEMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.32, ALogP 2.66, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COCCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CN(C)CCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: OKSFLRRJLJWYRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 3.14, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc(Oc2cccc(C3NC(=S)NC4=C3C(=O)c3ccccc34)c2)cc1
InChIKey: TXPGGPGYHNTFCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.49, ALogP 4.61, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCCO)c2)c2ccccc21
InChIKey: NUSGVFGBRJCICH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.42, ALogP 2.18, HBA 4, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCCCCO)c2)c2ccccc21
InChIKey: DPIVYZZBFLLVQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.47, ALogP 2.96, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: VGDOMTMIELTXQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 2.75, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: LKBZHIMJQJYAHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: UWMCTQWPZDKBJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.47, ALogP 3.99, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVBFGGAYMSJQBZ-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RQCBSNJRFVZHOS-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.44, ALogP 2.25, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): Cn1ccc(N2C[C@H](CO)OC2=O)c1
InChIKey: MAIXHXKAAMQVCS-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 196.21, ALogP 0.34, HBA 4, HBD 1, PSA 54.7, QED 0.74
Compound (SMILES): CCn1ccc(N2C[C@H](CO)OC2=O)c1
InChIKey: UXJWVVONZXRBQC-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 210.23, ALogP 0.83, HBA 4, HBD 1, PSA 54.7, QED 0.8
Compound (SMILES): C=CCn1ccc(N2C[C@H](CO)OC2=O)c1
InChIKey: YHULKEZOXSSNPP-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 222.24, ALogP 0.99, HBA 4, HBD 1, PSA 54.7, QED 0.77
Compound (SMILES): COC[C@H]1CN(c2ccn(C)c2)C(=O)O1
InChIKey: SIHXHHRJOGLRQB-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 210.23, ALogP 1, HBA 4, HBD 0, PSA 43.7, QED 0.75
Compound (SMILES): CCn1ccc(N2C[C@H](COC)OC2=O)c1
InChIKey: OHLHSYVPHZSEFH-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 224.26, ALogP 1.48, HBA 4, HBD 0, PSA 43.7, QED 0.78
Compound (SMILES): C=CCn1ccc(N2C[C@H](COC)OC2=O)c1
InChIKey: YCRGOFZNMBBDDH-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 236.27, ALogP 1.65, HBA 4, HBD 0, PSA 43.7, QED 0.73
Compound (SMILES): Cn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1
InChIKey: JXMAVFGEFVCNHT-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 221.22, ALogP 1.66, HBA 4, HBD 0, PSA 83.23, QED 0.44
Compound (SMILES): CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1
InChIKey: PCMHRVDYJZJHBG-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 235.25, ALogP 2.14, HBA 4, HBD 0, PSA 83.23, QED 0.45
Compound (SMILES): C=CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1
InChIKey: SXNCIBMZCFCVQI-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 247.26, ALogP 2.31, HBA 4, HBD 0, PSA 83.23, QED 0.35
Compound (SMILES): Cn1ccc(N2C[C@H](CN)OC2=O)c1
InChIKey: ANGBNZKWHGWEGM-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 195.22, ALogP 0.31, HBA 4, HBD 1, PSA 60.49, QED 0.74
Compound (SMILES): CCn1ccc(N2C[C@H](CN)OC2=O)c1
InChIKey: TZHOFPSKOIQYMJ-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 209.25, ALogP 0.79, HBA 4, HBD 1, PSA 60.49, QED 0.8
Compound (SMILES): C=CCn1ccc(N2C[C@H](CN)OC2=O)c1
InChIKey: AGGQCZYMCYFYPI-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 221.26, ALogP 0.96, HBA 4, HBD 1, PSA 60.49, QED 0.77
Compound (SMILES): CNC[C@H]1CN(c2ccn(C)c2)C(=O)O1
InChIKey: UWLJFDPYICTJJF-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 209.25, ALogP 0.57, HBA 4, HBD 1, PSA 46.5, QED 0.79
Compound (SMILES): CCn1ccc(N2C[C@H](CNC)OC2=O)c1
InChIKey: KEJPWJDYXZTQNL-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 223.28, ALogP 1.05, HBA 4, HBD 1, PSA 46.5, QED 0.83
Compound (SMILES): C=CCn1ccc(N2C[C@H](CNC)OC2=O)c1
InChIKey: ARIYBGLXBDZUFO-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 235.29, ALogP 1.22, HBA 4, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
InChIKey: JIKNCQOTMSZCCM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 282.32, ALogP 1.72, HBA 4, HBD 2, PSA 88.26, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: HNSDWMLOQWSYEZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 232.24, ALogP 1.44, HBA 3, HBD 2, PSA 85.18, QED 0.79
Compound (SMILES): CCCC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: NSMIRZBXLNLXDX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 230.27, ALogP 2.25, HBA 2, HBD 2, PSA 75.95, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: DUIOAVKMTLORSS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 231.25, ALogP 1.02, HBA 2, HBD 3, PSA 87.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(NC(C)=O)ccc2[nH]1
InChIKey: NPIPEGMWIPYGFS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 246.27, ALogP 2.3, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C3=NCCO3)cc2c1
InChIKey: BPAGZGRJYMKXTM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 243.27, ALogP 1.9, HBA 3, HBD 2, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: LGCJHSHDRDEELV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 265.31, ALogP 4.01, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccn3)ccc2[nH]1
InChIKey: YCALHTWCQXREQN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: LOJFRPMFTHNIRX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1
InChIKey: HESNUJSXTQZPIZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccncc3C)ccc2[nH]1
InChIKey: BPFTZTNLEWSFNX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 280.33, ALogP 3.72, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cncn3C)ccc2[nH]1
InChIKey: FOLNSFQIWULSJC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.3, ALogP 2.75, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)OC)nn3C)ccc2[nH]1
InChIKey: BUDKKUJVRGJAJW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.34, ALogP 2.53, HBA 6, HBD 1, PSA 86.21, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)nn3C)ccc2[nH]1
InChIKey: XYAPTVNWZXNGOT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.44, ALogP 3.07, HBA 6, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
InChIKey: REANBRVQFZEMPZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.44, ALogP 2.36, HBA 6, HBD 3, PSA 121.87, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: UHHFYGOUQISNPH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.49, ALogP 3.3, HBA 6, HBD 3, PSA 126.31, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1
InChIKey: DMKUTALHEIQGEX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.47, ALogP 4.04, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: CNAVZNPDBKLQMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.41, ALogP 2.89, HBA 5, HBD 4, PSA 137.31, QED 0.38
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
InChIKey: FOIUQQUDMFDDDC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Biochemical assay (FRET) with MMP13
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 374.4, ALogP 3.2, HBA 4, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): CCOCc1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MPAWABYIQDNGTF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.48, ALogP 3.73, HBA 5, HBD 3, PSA 109.24, QED 0.39
Compound (SMILES): O=C(C(=O)C(F)(F)F)[C@@H](O)CO
InChIKey: DOCCRHSQUNVFRL-REOHCLBHSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi LuxP receptor
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 186.08, ALogP -0.96, HBA 4, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): CC(=O)C(=O)[C@@H](O)[C@H](C)O
InChIKey: AIPDLMFOMKZWOH-UCORVYFPSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Binding affinity to Vibrio harveyi CFP/YFP-tagged LuxP receptor assessed as decrease in FRET ratio
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(=O)C(=O)[C@@H](O)[C@@H](C)O
InChIKey: AIPDLMFOMKZWOH-WUJLRWPWSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Binding affinity to Vibrio harveyi CFP/YFP-tagged LuxP receptor assessed as decrease in FRET ratio
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(=O)C(=O)[C@H](O)[C@H](C)O
InChIKey: AIPDLMFOMKZWOH-WVZVXSGGSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Binding affinity to Vibrio harveyi CFP/YFP-tagged LuxP receptor assessed as decrease in FRET ratio
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(=O)C(=O)[C@H](O)[C@@H](C)O
InChIKey: AIPDLMFOMKZWOH-NQXXGFSBSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Binding affinity to Vibrio harveyi CFP/YFP-tagged LuxP receptor assessed as decrease in FRET ratio
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCCC3)c2c1
InChIKey: WAMKYHDYQFSSCL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.43, ALogP 3.72, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC(O)CC3)c2c1
InChIKey: MGQTZIWLGLPGBQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.43, ALogP 2.69, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC(F)CC3)c2c1
InChIKey: HQFOEVLVJJMKHV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.42, ALogP 3.67, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCC(C(F)(F)F)C3)c2c1
InChIKey: PYMDZQJEBYTAEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.43, ALogP 4.51, HBA 4, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC(C(F)(F)F)CC3)c2c1
InChIKey: UNOMSPUZTADUJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.43, ALogP 4.51, HBA 4, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCC3)c2c1
InChIKey: ZBGCKIHSROAHDB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.4, ALogP 3.33, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1
InChIKey: LPMLXYRXWMPONQ-GFCCVEGCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC(CO)C3)c2c1
InChIKey: OFWSLNPYCCYCJZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.43, ALogP 2.55, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
InChIKey: UBGXXNXAPLUDQK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 326.4, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)C3)c2c1
InChIKey: GRYOJSUKVCMOQH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(CO)C3)c2c1
InChIKey: QBPNUOUMHJVJCZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 356.43, ALogP 1.93, HBA 6, HBD 2, PSA 83.5, QED 0.74
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)(C)C3)c2c1
InChIKey: LUJULOUNMDOJPG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.45, ALogP 3.35, HBA 5, HBD 1, PSA 63.27, QED 0.78
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3C[C@@H](C)O[C@@H](C)C3)c2c1
InChIKey: CTONZNNWGOKLGZ-BETUJISGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.45, ALogP 3.35, HBA 5, HBD 1, PSA 63.27, QED 0.78
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCNCC3)c2c1
InChIKey: BWUITESCUMSIEP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.42, ALogP 2.14, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCC(O)c3ccccc32)cc1
InChIKey: AQQBPLGXTZEGKW-OSBQEZSISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 455.54, ALogP 2.03, HBA 5, HBD 3, PSA 115.81, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)cc1
InChIKey: KIVNZPWZNJJATO-RTBURBONSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 489.58, ALogP 1.38, HBA 6, HBD 2, PSA 129.72, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCCCC2)cc1
InChIKey: VHQZZNPOKSVYFH-QGZVFWFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 391.49, ALogP 1.79, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCC(C)CC2)cc1
InChIKey: HPKYTOZAQVXYSJ-JFUPDXTOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 405.52, ALogP 2.04, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCCCC2C)cc1
InChIKey: PHCAYOSMYGAILI-VMWRSERWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 405.52, ALogP 2.04, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCCCC2(C)C)cc1
InChIKey: PJUOHSYHSYQWCM-QNSVNVJESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 419.55, ALogP 2.43, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCOCC2)cc1
InChIKey: GROYFGJEQOKOAE-MRXNPFEDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 393.47, ALogP 0.64, HBA 5, HBD 2, PSA 104.81, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCNCC2)cc1
InChIKey: HTBXSWNQWXLZJM-MRXNPFEDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.48, ALogP 0.21, HBA 5, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCOCC2(C)C)cc1
InChIKey: XPTWUGFSVAMCAY-TZHYSIJRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.52, ALogP 1.28, HBA 5, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCNCC2(C)C)cc1
InChIKey: JXBYFFFIKXBITR-SJORKVTESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 420.54, ALogP 0.85, HBA 5, HBD 3, PSA 107.61, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCNCC2(C)C)cc1
InChIKey: JXBYFFFIKXBITR-IAGOWNOFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.54, ALogP 0.85, HBA 5, HBD 3, PSA 107.61, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C)CC2(C)C)cc1
InChIKey: JHZHGLJSZGWJNE-MSOLQXFVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 434.56, ALogP 1.19, HBA 5, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CCN1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)C(C)(C)C1
InChIKey: ULSOVDFFPGLDJK-MOPGFXCFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 448.59, ALogP 1.58, HBA 5, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): CCCN1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)C(C)(C)C1
InChIKey: KEOASQMTBKNQAT-UXHICEINSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 462.62, ALogP 1.97, HBA 5, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(CC(C)C)CC2(C)C)cc1
InChIKey: UMDGFHBWRODRDH-RTWAWAEBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 476.64, ALogP 2.22, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(CC(C)(C)C)CC2(C)C)cc1
InChIKey: YGVSKIXJUKFGQZ-RTWAWAEBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 490.67, ALogP 2.61, HBA 5, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(Cc3ccccc3)CC2(C)C)cc1
InChIKey: KZMHNMDBQYDMHY-RPWUZVMVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.66, ALogP 2.76, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C3CC3)CC2(C)C)cc1
InChIKey: VHJKPIKQKYEFLV-UXHICEINSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 460.6, ALogP 1.72, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C3CCC3)CC2(C)C)cc1
InChIKey: ZXIYSBLLGAZRTM-RTWAWAEBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 474.63, ALogP 2.11, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C3CCCC3)CC2(C)C)cc1
InChIKey: VFQKNMCEEVBCPG-YADHBBJMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.247 nM (pChEMBL 9.609999656677246)
Descriptors: MW 488.65, ALogP 2.5, HBA 5, HBD 2, PSA 98.82, QED 0.64