lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: MCLNCJWPYFBPGM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.21, ALogP 3.29, HBA 4, HBD 0, PSA 59.92, QED 0.87
Compound (SMILES): CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: NNABMOZOOOJFPS-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.2, ALogP 2.52, HBA 6, HBD 0, PSA 86.22, QED 0.79
Compound (SMILES): COc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(OC(C)C)cc12
InChIKey: NRFZAQYZAXFSAH-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.6, ALogP 5.61, HBA 6, HBD 2, PSA 55.41, QED 0.49
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)nc2c1
InChIKey: QUSHDRQZFJGEQA-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 381.55, ALogP 5.13, HBA 5, HBD 2, PSA 46.18, QED 0.62
Compound (SMILES): CC(C)Sc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: GLYAFWXRPXOSQB-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.28, ALogP 3.84, HBA 5, HBD 0, PSA 59.92, QED 0.79
Compound (SMILES): CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1N
InChIKey: OIBUBJHZBKQANO-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.15, ALogP 1.92, HBA 5, HBD 1, PSA 85.94, QED 0.87
Compound (SMILES): COc1cccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc12
InChIKey: QGLGWGGLYILCFE-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 367.52, ALogP 4.82, HBA 5, HBD 2, PSA 46.18, QED 0.66
Compound (SMILES): COc1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)c(C)cc2c1
InChIKey: QAOOEYWJHNPCOB-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 381.55, ALogP 5.13, HBA 5, HBD 2, PSA 46.18, QED 0.62
Compound (SMILES): CCNc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: BJSMXKUJTAKZDJ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 320.2, ALogP 2.77, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Clc1cccc2ccc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)nc12
InChIKey: VQESGCHIQRXXSM-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.94, ALogP 5.46, HBA 4, HBD 2, PSA 36.95, QED 0.62
Compound (SMILES): CC(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: JASTUQYCEYQYFW-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.23, ALogP 3.16, HBA 5, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): CCC(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: KUSYVEXRVZWVBV-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.26, ALogP 3.55, HBA 5, HBD 1, PSA 71.95, QED 0.91
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cn[nH]c1
InChIKey: CATUOEDYPQSOHU-IYBDPMFKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 327.43, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cc[nH]n1
InChIKey: WYPCVHWJNVLFLL-GASCZTMLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 313.4, ALogP 3.02, HBA 3, HBD 2, PSA 67.01, QED 0.86
Compound (SMILES): CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: GNZCSGYHILBXLL-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in BHK cells assessed as cAMP accumulation
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 348.26, ALogP 3.55, HBA 5, HBD 1, PSA 71.95, QED 0.9
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc[nH]n1
InChIKey: UQIMRDVENUMJSA-IYBDPMFKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.43, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1NC1CCCc2ccccc21
InChIKey: UGRXLCPTXWYIJX-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.34, ALogP 4.83, HBA 5, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1ccc(O)nn1
InChIKey: BMOGDFWOKGOADL-GASCZTMLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 341.41, ALogP 2.8, HBA 5, HBD 2, PSA 84.34, QED 0.84
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1ccc(O)nn1
InChIKey: SBQXHJZXGWOSEK-IYBDPMFKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 355.44, ALogP 3.19, HBA 5, HBD 2, PSA 84.34, QED 0.8
Compound (SMILES): CN(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: UDAONTIULXFSDQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.2, ALogP 2.41, HBA 5, HBD 0, PSA 63.16, QED 0.85
Compound (SMILES): O=C1C=CC(C(=O)NC[C@H]2CC[C@@H](COc3ccccc3)CC2)NN1
InChIKey: CCHUVJZMVLNTJT-FKEKPDDDSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 343.43, ALogP 1.55, HBA 4, HBD 3, PSA 79.46, QED 0.73
Compound (SMILES): O=C1C=CC(C(=O)NC[C@H]2CC[C@@H](CCOc3ccccc3)CC2)NN1
InChIKey: ZVCJYSAIJULKCB-BYICEURKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.45, ALogP 1.94, HBA 4, HBD 3, PSA 79.46, QED 0.7
Compound (SMILES): CC(C)N(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: VEVJCSFZKZWORX-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.25, ALogP 3.18, HBA 5, HBD 0, PSA 63.16, QED 0.85
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: ZLVCEZPRZBDEAV-HDICACEKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.49, ALogP 4.57, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cc[nH]c1
InChIKey: UFDWLAUWNXEFBP-IYBDPMFKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 312.41, ALogP 3.63, HBA 2, HBD 2, PSA 54.12, QED 0.86
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc[nH]c1
InChIKey: LXQKQWCFBZETPC-CALCHBBNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 326.44, ALogP 4.02, HBA 2, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): CON(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: DZOLTDUIQVOXKR-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.2, ALogP 2.34, HBA 6, HBD 0, PSA 72.39, QED 0.8
Compound (SMILES): CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCC1
InChIKey: SESXEYFLMZWESX-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.24, ALogP 2.94, HBA 5, HBD 0, PSA 63.16, QED 0.84
Compound (SMILES): CC(=O)NNc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: RWPKTEIFGULQQP-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.2, ALogP 1.8, HBA 6, HBD 2, PSA 101.05, QED 0.82
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cncc5ccccc45)C3)nc2c1
InChIKey: JMJVAROAWXUCQG-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.56, ALogP 5.61, HBA 5, HBD 2, PSA 59.07, QED 0.42
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cn(C)nc4C)C3)nc2c1
InChIKey: FUHCJLMTRASJAW-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 393.54, ALogP 4.11, HBA 6, HBD 2, PSA 64, QED 0.66
Compound (SMILES): CC(=O)NCCNc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: JGBFNPODJNUABF-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.25, ALogP 1.89, HBA 6, HBD 2, PSA 101.05, QED 0.77
Compound (SMILES): CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCC(=O)N1
InChIKey: JYDXOANMKLNUBG-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.21, ALogP 1.58, HBA 6, HBD 1, PSA 92.26, QED 0.87
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cnccn4)C3)nc2c1
InChIKey: VRHBYCXPGQMIJD-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.49, ALogP 3.85, HBA 6, HBD 2, PSA 71.96, QED 0.68
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4ccc(Cl)c(Cl)c4)C3)nc2c1
InChIKey: FHCNKAAOBUPAHQ-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.41, ALogP 6.37, HBA 4, HBD 2, PSA 46.18, QED 0.46
Compound (SMILES): CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1NC1CCS(=O)(=O)C1
InChIKey: WMPGWGFKQWRGHO-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.3, ALogP 1.94, HBA 7, HBD 1, PSA 106.09, QED 0.82
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc(OC(F)(F)F)c4)C3)nc2c1
InChIKey: RIMABVFMBXYCGG-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.51, ALogP 5.96, HBA 5, HBD 2, PSA 55.41, QED 0.46
Compound (SMILES): COc1ccc(Br)c(CN[C@H]2CCC[C@H](Nc3cc(C)c4ccc(OC)cc4n3)C2)c1
InChIKey: VJSXNOMGSYDDRP-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.44, ALogP 5.84, HBA 5, HBD 2, PSA 55.41, QED 0.44
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc5nsnc45)C3)nc2c1
InChIKey: WANPNPIZOBYJBU-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.58, ALogP 5.07, HBA 7, HBD 2, PSA 71.96, QED 0.44
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cc(F)c(O)c(F)c1
InChIKey: OEYAQRURWGXHJN-GASCZTMLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.42, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cn(C)c5ccc(Br)cc45)C3)nc2c1
InChIKey: HGQDAFURKJZBLS-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.48, ALogP 6.32, HBA 5, HBD 2, PSA 51.11, QED 0.32
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc(F)c(O)c(F)c1
InChIKey: KYYRKBVRQAKAQR-IYBDPMFKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 389.44, ALogP 4.68, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): O=C1CCc2cc(C(=O)NC[C@H]3CC[C@@H](COc4ccccc4)CC3)ccc2N1
InChIKey: JKYITKVNEQLOBU-HDICACEKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.5, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCC(C)Nc1nc2cc(Cl)c([N+](=O)[O-])cc2nc1S(C)(=O)=O
InChIKey: YZUCQXNEALYWBZ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 358.81, ALogP 2.81, HBA 7, HBD 1, PSA 115.09, QED 0.64
Compound (SMILES): C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: QQMOCUDUISYUKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 297.72, ALogP 4.15, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): O=C1CCc2cc(C(=O)NC[C@H]3CC[C@@H](CCOc4ccccc4)CC3)ccc2N1
InChIKey: PZHCZIJJMYWSBK-KDURUIRLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 406.53, ALogP 4.58, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CC(C)Nc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: HITVBDMVZSXORJ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.23, ALogP 3.07, HBA 7, HBD 1, PSA 115.09, QED 0.64
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(C#Cc4ccccc4)cc23)cc1Cl
InChIKey: AFYKJRQINKZASH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.82, ALogP 5.57, HBA 3, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cn(C(=O)N(C)C)c5ccc(Cl)cc45)C3)nc2c1
InChIKey: LTQVGGUTDFGRBW-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 520.08, ALogP 6.2, HBA 6, HBD 2, PSA 71.42, QED 0.32
Compound (SMILES): CC(C)Nc1nc2cc(Cl)c([N+](=O)[O-])c(C(F)(F)F)c2nc1S(C)(=O)=O
InChIKey: NOOXLGYRLZPUTB-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.78, ALogP 3.43, HBA 7, HBD 1, PSA 115.09, QED 0.6
Compound (SMILES): Nc1n[nH]cc1C(=O)NC[C@H]1CC[C@@H](COc2ccccc2)CC1
InChIKey: LREWQOAJFAYTNS-OKILXGFUSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 328.42, ALogP 2.61, HBA 4, HBD 3, PSA 93.03, QED 0.76
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(C#Cc4cccs4)cc23)cc1Cl
InChIKey: ZOLXBMQAPYBKAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1640.6 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.85, ALogP 5.63, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4ccc5nsnc5c4)C3)nc2c1
InChIKey: QGNADKOJLHFNDE-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.58, ALogP 5.07, HBA 7, HBD 2, PSA 71.96, QED 0.44
Compound (SMILES): OCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: RWLVCMCVCFJFDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.75, ALogP 3.51, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4ccc(S(C)(=O)=O)cc4Cl)C3)nc2c1
InChIKey: VMQFUMMMSSYUEF-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.05, ALogP 5.12, HBA 6, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Nc1n[nH]cc1C(=O)NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1
InChIKey: VSXMMXBPIYONAI-GASCZTMLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 342.44, ALogP 3, HBA 4, HBD 3, PSA 93.03, QED 0.72
Compound (SMILES): OCCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: WZAHNIGELIOSPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 185.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 341.77, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)NC[C@H]1CC[C@@H](COc2ccccc2)CC1
InChIKey: QYQKTZYHTRNKFJ-CALCHBBNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 341.46, ALogP 3.64, HBA 3, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccccc45)C3)nc2c1
InChIKey: JVZSAWYDIFBBDC-PMACEKPBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.55, ALogP 5.17, HBA 5, HBD 2, PSA 51.11, QED 0.46
Compound (SMILES): CC(C)(C)Nc1nc2c(Cl)cc(C(F)(F)F)cc2nc1S(C)(=O)=O
InChIKey: MFZZBRQVIOIJTJ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.81, ALogP 3.92, HBA 5, HBD 1, PSA 71.95, QED 0.85
Compound (SMILES): OCCCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: DBNNYQDOPIMLMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.8, ALogP 4.29, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1
InChIKey: HEEWGYXGISXOMO-HDICACEKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 355.48, ALogP 4.03, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(OC(F)F)cc45)C3)nc2c1
InChIKey: CGWZQNJZRFVACE-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.56, ALogP 5.77, HBA 6, HBD 2, PSA 60.34, QED 0.34
Compound (SMILES): CC(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HGYWASHVHJLXJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.77, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): CC(C)(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: BRCXEKGENXSPDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 151.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.8, ALogP 4.29, HBA 4, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(C#CCN4CCOCC4)cc23)cc1Cl
InChIKey: UMHMHOVNVKCQES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.85, ALogP 3.85, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(OCc6ccccc6)cc45)C3)nc2c1
InChIKey: VUBJBYTZSTWDPM-UIOOFZCWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.68, ALogP 6.75, HBA 6, HBD 2, PSA 60.34, QED 0.23
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(C#CCN4CCCCC4)cc23)cc1Cl
InChIKey: VVYBHXQAVZOHKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.88, ALogP 5, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cccnc45)C3)nc2c1
InChIKey: FWBOSTMPMJAEKL-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.54, ALogP 4.56, HBA 6, HBD 2, PSA 64, QED 0.48
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5c4ccc4cccnc45)C3)nc2c1
InChIKey: OCYOCCVPAPEXPF-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 465.6, ALogP 5.71, HBA 6, HBD 2, PSA 64, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#Cc4ccccc4)c3)c2cc1OC
InChIKey: JOSUBHKXGLAWFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.44, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#CCO)c3)c2cc1OC
InChIKey: WIBRRSMFZMVFSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1643.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 335.36, ALogP 2.73, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cc(C#N)ccc45)C3)nc2c1
InChIKey: QCEDAZIPHFXLHP-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.56, ALogP 5.04, HBA 6, HBD 2, PSA 74.9, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#CCCO)c3)c2cc1OC
InChIKey: ZGYIOLOGUKKRQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 402.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.39, ALogP 3.12, HBA 6, HBD 2, PSA 76.5, QED 0.69
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5c(C#N)cccc45)C3)nc2c1
InChIKey: KAGSPAMVFIKNMJ-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.56, ALogP 5.04, HBA 6, HBD 2, PSA 74.9, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#CCCCO)c3)c2cc1OC
InChIKey: IOCMISOXJROINT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1362.6 nM (pChEMBL 5.869999885559082)
Descriptors: MW 363.42, ALogP 3.51, HBA 6, HBD 2, PSA 76.5, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#CC(C)(C)O)c3)c2cc1OC
InChIKey: GIPIRBPYCRHAIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 205.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 363.42, ALogP 3.51, HBA 6, HBD 2, PSA 76.5, QED 0.69
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(C#N)cc45)C3)nc2c1
InChIKey: SUMZVPSCJAYXSU-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.56, ALogP 5.04, HBA 6, HBD 2, PSA 74.9, QED 0.44
Compound (SMILES): CN(C)C(=S)Nc1ccc(Br)cc1
InChIKey: YZPBPTSRPUXFGV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 259.17, ALogP 2.71, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CCCCCCCCCCCCNC(=S)N(C)C
InChIKey: ZZKLRJUYYVBOIF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 272.5, ALogP 4.34, HBA 1, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): CC(C)N(C(=[Se])N(C)C)C1CCCCC1
InChIKey: WEFWDSQOLMAXHJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.3
Compound (SMILES): C[C@H](NC(=[Se])N(C)C)c1cccc2ccccc12
InChIKey: GPKIQTSPOOTBRG-NSHDSACASA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 305.28
Compound (SMILES): CN(C)C(=[Se])NCc1ccc(Br)cc1
InChIKey: HQMMCPGVUKLQRJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 320.09
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)ccc1O
InChIKey: PLOWGXRYQAUKLE-ACCUITESSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): CC1(C)c2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: DLRWUHPKQAKXHC-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 455.5, ALogP 1.31, HBA 10, HBD 4, PSA 148.69, QED 0.46
Compound (SMILES): COc1cc2ncnc(C#Cc3ccccc3)c2cc1OC
InChIKey: ASHKAXPHUUQQTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 290.32, ALogP 3.05, HBA 4, HBD 0, PSA 44.24, QED 0.68
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: ZTWZYJHYVXEYCT-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.48, ALogP 0.22, HBA 10, HBD 4, PSA 148.69, QED 0.54
Compound (SMILES): CC1(C)CC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O]
InChIKey: QFFVFNDFHJHEHU-QIFOKDCASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.48, ALogP 0.07, HBA 10, HBD 4, PSA 148.69, QED 0.53
Compound (SMILES): COc1cc2ncnc(C#CCCc3ccccc3)c2cc1OC
InChIKey: UJTHKWFURJCQDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.38, ALogP 3.63, HBA 4, HBD 0, PSA 44.24, QED 0.69
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: RGAAOJGPOWXZBC-TXJANDSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.68, ALogP 1.97, HBA 11, HBD 5, PSA 177.79, QED 0.21
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2C(C)(C)N1[O]
InChIKey: JPHGWCUCQLEZCX-UQCYUJMQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 602.67, ALogP 2.29, HBA 11, HBD 5, PSA 177.79, QED 0.2
Compound (SMILES): COc1cc2ncnc(C#CCOc3ccccc3)c2cc1OC
InChIKey: SKJFTWBCHDIBAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.35, ALogP 3.08, HBA 5, HBD 0, PSA 53.47, QED 0.69
Compound (SMILES): COc1cc2ncnc(C#CC(C)(C)Cc3ccccc3)c2cc1OC
InChIKey: RVEDAUKOXMSMKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.43, ALogP 4.27, HBA 4, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): COc1cc2ncnc(C#CC(C)(C)N(C)c3ccccc3)c2cc1OC
InChIKey: BQXIAZSINPRHQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.45, ALogP 3.91, HBA 5, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): COc1cc2ncnc(/C=C/CCc3ccccc3)c2cc1OC
InChIKey: BWFVYDYOOOEGGA-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.39, ALogP 4.29, HBA 4, HBD 0, PSA 44.24, QED 0.68
Compound (SMILES): COc1cc2ncnc(C#Cc3ccccc3-c3ccccc3)c2cc1OC
InChIKey: ZUBUFJOEYHKFCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.42, ALogP 4.71, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): CCOc1cc2ncnc(/C=C/c3ccccc3)c2cc1OCC
InChIKey: MVIQZBWZLCMZGF-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.39, ALogP 4.6, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): CCOc1cc2ncnc(/C=C/CCc3ccccc3)c2cc1OCC
InChIKey: TYVCCOFEERYUGD-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.45, ALogP 5.07, HBA 4, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(/C=C/CCCc3ccccc3)c2cc1OCC
InChIKey: QLOYTAAAUVDJCT-GXDHUFHOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.47, ALogP 5.46, HBA 4, HBD 0, PSA 44.24, QED 0.47
Compound (SMILES): CCOc1cc2ncnc(C#Cc3[nH]ccc3-c3ccccc3)c2cc1OCC
InChIKey: ZHIZSMKXLCRVFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 4.82, HBA 4, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): CCOc1cc2ncnc(C#Cc3nccn3-c3ccccc3)c2cc1OCC
InChIKey: CQWFGMZHJNVDTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.44, ALogP 4.01, HBA 6, HBD 0, PSA 62.06, QED 0.49
Compound (SMILES): CCOc1cc2ncnc(C#Cc3c[nH]nc3-c3ccc(F)cc3)c2cc1OCC
InChIKey: AHECKEJZVOJBKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 402.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): CCOc1cc2ncnc(C#CC(C)(Cc3ccccc3)N3CCC(C(=O)O)CC3)c2cc1OCC
InChIKey: GRSVZOBWWBQUNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 487.6, ALogP 4.58, HBA 6, HBD 1, PSA 84.78, QED 0.47
Compound (SMILES): CCOc1cc2ncnc(C#C[C@@](C)(Cc3ccccc3)N3CCC(C(=O)O)CC3)c2cc1OCC
InChIKey: GRSVZOBWWBQUNG-LJAQVGFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 487.6, ALogP 4.58, HBA 6, HBD 1, PSA 84.78, QED 0.47
Compound (SMILES): CCOc1cc2ncnc(C#C[C@](C)(Cc3ccccc3)N3CCC(C(=O)O)CC3)c2cc1OCC
InChIKey: GRSVZOBWWBQUNG-GDLZYMKVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 487.6, ALogP 4.58, HBA 6, HBD 1, PSA 84.78, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)c1.[Na+]
InChIKey: LEROUQOUKLKYIV-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 606.67, ALogP 6.46, HBA 6, HBD 4, PSA 121.02, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1.[Na+]
InChIKey: ALUQWAUUQIHPEW-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 576.64, ALogP 6.45, HBA 5, HBD 4, PSA 111.79, QED 0.15
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1cccc(O)c1.[Na+]
InChIKey: KFXKMRLBCIJPFF-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 592.64, ALogP 6.16, HBA 6, HBD 5, PSA 132.02, QED 0.13
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(O)cc1.[Na+]
InChIKey: FGAITSUOTUYAJZ-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 574.65, ALogP 6.02, HBA 6, HBD 5, PSA 132.02, QED 0.13
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1cccc(C(=O)N(C)C)c1.[Na+]
InChIKey: KDMLOSHNSJIWBZ-PQQSRXGVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 647.72, ALogP 6.15, HBA 6, HBD 4, PSA 132.1, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(N)=O)cc1.[Na+]
InChIKey: MAMRBZCKHAEFNU-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 601.68, ALogP 5.41, HBA 6, HBD 5, PSA 154.88, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)N(C)C)cc1.[Na+]
InChIKey: OXWRYWSYXBTFOB-PQQSRXGVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 629.73, ALogP 6.02, HBA 6, HBD 4, PSA 132.1, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1.[Na+]
InChIKey: SQDFVNVGYCGWTB-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 637.73, ALogP 4.96, HBA 7, HBD 5, PSA 171.95, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)O)cc1.[Na+]
InChIKey: FWXVEGNLBMRYDO-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.66, ALogP 6.01, HBA 6, HBD 5, PSA 149.09, QED 0.13
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccccc1.[Na+]
InChIKey: PWYGMTJIIJRVHW-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 572.68, ALogP 5.99, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)cc1.[Na+]
InChIKey: JRFCGYNYUUMYBW-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 602.7, ALogP 6, HBA 6, HBD 4, PSA 121.02, QED 0.14
Compound (SMILES): COCc1ccc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)cc1.[Na+]
InChIKey: DFKCIJUHKLUKFX-GAQUOPITSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 616.73, ALogP 6.14, HBA 6, HBD 4, PSA 121.02, QED 0.13
Compound (SMILES): COc1cccc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)c1.[Na+]
InChIKey: XKRQTINUKMXJMW-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 602.7, ALogP 6, HBA 6, HBD 4, PSA 121.02, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(C#N)cc1.[Na+]
InChIKey: NSDFDGFQKYYEIM-PQQSRXGVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 597.69, ALogP 5.86, HBA 6, HBD 4, PSA 135.58, QED 0.15
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1cccc(C(N)=O)c1.[Na+]
InChIKey: FMUJZJHVQWKEIW-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 615.7, ALogP 5.09, HBA 6, HBD 5, PSA 154.88, QED 0.13
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)N(C)C)cc1.[Na+]
InChIKey: ADPQOEOXAJGRGO-GAQUOPITSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 643.76, ALogP 5.69, HBA 6, HBD 4, PSA 132.1, QED 0.14
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)O)cc1.[Na+]
InChIKey: WYUCNQUELNENGH-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 616.69, ALogP 5.69, HBA 6, HBD 5, PSA 149.09, QED 0.12
Compound (SMILES): Cc1csc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)n1.[Na+]
InChIKey: YFSQZFIPRQQGKG-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 593.72, ALogP 5.76, HBA 7, HBD 4, PSA 124.68, QED 0.16
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccccn1.[Na+]
InChIKey: QOMFTNNGRXPGOZ-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 573.67, ALogP 5.39, HBA 6, HBD 4, PSA 124.68, QED 0.17