lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-KDWYPSCJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1032.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SDJPEEZPMPFEON-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at human CCK1 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1144.27
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VRZDWVMQVVLDEM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat kidney mitochondrial membranes
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 470.45, ALogP 3.69, HBA 8, HBD 3, PSA 156.05, QED 0.1
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: MMGAUWNHCXITHQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat kidney mitochondrial membranes
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 488.44, ALogP 3.83, HBA 8, HBD 3, PSA 156.05, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(Br)o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PHIWKNTWYPRCIC-HBGPKNEHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.28, ALogP -0.31, HBA 11, HBD 5, PSA 176.66, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RWTMPPMBCQQZDS-CVXDAYKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.41, ALogP -0.76, HBA 11, HBD 5, PSA 176.66, QED 0.31
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3Cl)nnc1-2
InChIKey: CEMQXLVYSIOKKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.88, ALogP 4.7, HBA 5, HBD 0, PSA 48.53, QED 0.67
Compound (SMILES): O=C(NCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UJSIXNOCRAHRHR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat kidney mitochondrial membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 498.5, ALogP 4.47, HBA 8, HBD 3, PSA 156.05, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4nc([N+](=O)[O-])cn4C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZZHJUEORHRSICM-VZVWNTEVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.41, ALogP -2.02, HBA 14, HBD 5, PSA 224.48, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)s4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYAGDMDKAMZIDG-CVXDAYKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.48, ALogP -0.29, HBA 11, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccc(OC)c3)nnc1-2
InChIKey: RIUWGLZQTGMKRH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.47, ALogP 4.05, HBA 6, HBD 0, PSA 57.76, QED 0.7
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c-2nnc1C(C)(C)C
InChIKey: PHIVEUQACADDGU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.45, ALogP 3.67, HBA 5, HBD 0, PSA 48.53, QED 0.85
Compound (SMILES): O=C(NCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: KEMSKYPTVDAAAB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat kidney mitochondrial membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.49, ALogP 4.61, HBA 8, HBD 3, PSA 156.05, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LHBZWRVXNSFSKQ-CVXDAYKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.87, ALogP -0.01, HBA 10, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFPSZIXWSYGGAH-QUIZZNFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.83, ALogP -0.42, HBA 11, HBD 5, PSA 176.66, QED 0.24
Compound (SMILES): CCCCCCCCC/C=C\CCCCCCCNS(N)(=O)=O
InChIKey: FANYOWIWXMBWNW-KHPPLWFESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha by GST pull down assay
Measurement: EC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.58, ALogP 4.82, HBA 2, HBD 2, PSA 72.19, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCNS(N)(=O)=O
InChIKey: QIJYZYSUOVKJCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.6, ALogP 5.04, HBA 2, HBD 2, PSA 72.19, QED 0.34
Compound (SMILES): O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GYIGCYFEHHFGBX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat kidney mitochondrial membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.55, ALogP 5.25, HBA 8, HBD 3, PSA 156.05, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)s4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BQVUMSDCPMEXQG-HBGPKNEHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)Cc4cccs4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MXNGBNYQJCQGEV-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.92, ALogP -0.02, HBA 11, HBD 5, PSA 163.52, QED 0.23
Compound (SMILES): O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: ZJYUNUBZTZJVIS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from peripheral-type benzodiazepine receptor in rat kidney mitochondrial membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.54, ALogP 5.39, HBA 8, HBD 3, PSA 156.05, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccsc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FPOAHNFPEOZSEI-QUIZZNFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.89, ALogP 0.05, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccs4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CSKVVANOKXZDLX-QUIZZNFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.89, ALogP 0.05, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc[nH]4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WAQLHFURODPEIW-QUIZZNFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.84, ALogP -0.68, HBA 10, HBD 6, PSA 179.31, QED 0.21
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccnc3)nnc1-2
InChIKey: GXORHWSQSORRGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.43, ALogP 3.44, HBA 6, HBD 0, PSA 61.42, QED 0.74
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cc(C)on4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VXVSYIWPQIZMNF-QUIZZNFMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.84, ALogP -0.71, HBA 12, HBD 5, PSA 189.55, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cc(-c5ccccc5)on4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CAOHGXDSMIBEFC-KGWSRGFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.91, ALogP 0.65, HBA 12, HBD 5, PSA 189.55, QED 0.17
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2
InChIKey: DHCOPPHTVOXDKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.47, ALogP 4.1, HBA 6, HBD 0, PSA 48.53, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC
InChIKey: VOJRCUXNIZFQKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha by GST pull down assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.68, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCNS(=O)(=O)NCCC
InChIKey: UTGADDAJJSPMEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha by GST pull down assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 362.62, ALogP 5.3, HBA 2, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CCCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LLVZKPBHOPZCRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 272.41, ALogP 1.79, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CIOIXCGAYNKQGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.47, ALogP 2.43, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: IDPLITSZGZBIIZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist potency at ERalpha expressed in human HEC1 cells by luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.5, ALogP 6.67, HBA 6, HBD 1, PSA 62.89, QED 0.27
Compound (SMILES): CCCNS(=O)(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: HVLBCVJJDOICDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 272.41, ALogP 1.65, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccc(O)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: XFPSQRFNGMCQFG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist potency at ERalpha expressed in human HEC1 cells by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.44, ALogP 5.75, HBA 6, HBD 1, PSA 62.89, QED 0.34
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: YGODQTYHFUSOPS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.5, ALogP 6.67, HBA 6, HBD 1, PSA 62.89, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIKey: LJLNVVPIWMIDOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510.44, ALogP 5.75, HBA 6, HBD 1, PSA 62.89, QED 0.34
Compound (SMILES): COc1cccc(OC)c1-c1cc(=O)c2c(OC)c(OC)ccc2o1
InChIKey: PBQMALAAFQMDSP-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of TPA-induced ODC activity in T24 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WWVUYTIIDZQBTR-SSHHRWTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.42, ALogP -0.66, HBA 10, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADGZWPRSMZNOJQ-SSHHRWTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.87, ALogP -0.01, HBA 10, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-VERNRBRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-RUXLTPPNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-IAEIRYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-FVTMYMNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-VERNRBRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-RUXLTPPNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-IAEIRYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-FVTMYMNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1032.17
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OCC3CC3)cc2)CC1
InChIKey: HKOXHKCKMQVRRP-DUYHBEBVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.71, ALogP 6.32, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(C#N)cc2OC(F)(F)F)CC1
InChIKey: LJYSMDVOOHBGLZ-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 588.63, ALogP 6.3, HBA 5, HBD 3, PSA 131.76, QED 0.32
Compound (SMILES): CNC(=O)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VGVWVIZTNNCNOJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.56, ALogP 4.13, HBA 5, HBD 4, PSA 137.07, QED 0.34
Compound (SMILES): CC(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: YHFNRIJYNYNQHZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 549.59, ALogP 6.04, HBA 4, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(N)=O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KOEWXNWHBMMBBE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.63, ALogP 5.83, HBA 4, HBD 3, PSA 113.76, QED 0.36
Compound (SMILES): CCCC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: FTYSYSFLUFOSSA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 549.59, ALogP 6.18, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCC(=O)NO)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QZOBKJVXBJAOSP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 564.61, ALogP 5.46, HBA 5, HBD 4, PSA 120, QED 0.25
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC3(CC2)OCCO3)cc1
InChIKey: KJNAPBPPSXNLBM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 565.54, ALogP 4.51, HBA 6, HBD 3, PSA 126.43, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: WGMDTVFTELHPOL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 557.57, ALogP 6.33, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): COc1ccc2ccc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)cc2c1
InChIKey: YCWMLVXTEBFVHL-HXUWFJFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 431.49, ALogP 4.47, HBA 7, HBD 0, PSA 65.94, QED 0.45
Compound (SMILES): O=C1CSCN1CCNc1ccnc2cc(Cl)ccc12
InChIKey: HACHXENYBZQHPP-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.81, ALogP 2.83, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(=C3CC3)CC2)cc1
InChIKey: YZTOLHCXUWIBFX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.56, ALogP 5.86, HBA 4, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1CCNc1ccnc2cc(Cl)ccc12
InChIKey: LAHRTVAEFSCGBS-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.35, ALogP 5.23, HBA 4, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): O=C1CSC(c2c(Cl)cccc2Cl)N1CCNc1ccnc2cc(Cl)ccc12
InChIKey: ZFIWYOXNUCDFPM-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.79, ALogP 5.88, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: BCBSZTWGAUGXNY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 544.61, ALogP 6.09, HBA 5, HBD 3, PSA 141.88, QED 0.21
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cc5ccccc5cn4)C3)c2cc1OC
InChIKey: WQCSFVSIVBVUFZ-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): CC1SCN(CCNc2ccnc3cc(Cl)ccc23)C1=O
InChIKey: PTCQPRMJSNKEAS-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 321.83, ALogP 3.22, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C1CCSCN1CCNc1ccnc2cc(Cl)ccc12
InChIKey: BQWYHMXHOLARHK-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 321.83, ALogP 3.22, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C1CCSC(c2ccc(Cl)cc2)N1CCNc1ccnc2cc(Cl)ccc12
InChIKey: MHEKJKGYMYWSAJ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.38, ALogP 5.62, HBA 4, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)C2Cc3ccccc3C2)cc1
InChIKey: SMZDOTGTGUTONB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.59, ALogP 5.7, HBA 4, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C#N)cc4)C3)c2cc1OC
InChIKey: GWIPZYBIMCNGCR-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.42, ALogP 3.18, HBA 7, HBD 0, PSA 80.5, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(OC(F)(F)F)cc4)C3)c2cc1OC
InChIKey: CNUBPTZHDNDDAD-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.4, ALogP 4.2, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 0, PSA 82.49, QED 0.5
Compound (SMILES): O=C1CCSC(c2c(Cl)cccc2Cl)N1CCNc1ccnc2cc(Cl)ccc12
InChIKey: FBRYGPCPXKLTFL-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.82, ALogP 6.27, HBA 4, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): O=C1c2ccccc2SCN1CCNc1ccnc2cc(Cl)ccc12
InChIKey: SFDAGKVBLMCFCZ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 369.88, ALogP 4.51, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CCCCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2Cc3ccccc3C2)cc1
InChIKey: RRPXHJYJEJESBN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 513.64, ALogP 5.44, HBA 3, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C(C)(C)C)cc4)C3)c2cc1OC
InChIKey: FDQFJBXHRLSJAL-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 407.51, ALogP 4.6, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): CCOc1ccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)cc1
InChIKey: DUXDVVOHXOPNKD-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.46, ALogP 3.7, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): O=C1c2ccccc2SC(c2ccc(Cl)cc2)N1CCNc1ccnc2cc(Cl)ccc12
InChIKey: IKPBSJBGJRIQDK-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.42, ALogP 6.9, HBA 4, HBD 1, PSA 45.23, QED 0.34
Compound (SMILES): O=C1c2ccccc2SC(c2c(Cl)cccc2Cl)N1CCNc1ccnc2cc(Cl)ccc12
InChIKey: BVFMWFBPXXDDKN-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.87, ALogP 7.55, HBA 4, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: VHURVYZHODPCCB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 566.49, ALogP 7.39, HBA 3, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc(C(C)C)c4)C3)c2cc1OC
InChIKey: PKPONRIRXFIKES-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 393.49, ALogP 4.43, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc(-c5ccccc5)c4)C3)c2cc1OC
InChIKey: VQEVGOOIMFPGBB-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.5, ALogP 4.97, HBA 6, HBD 0, PSA 56.71, QED 0.43
Compound (SMILES): O=C1CSCN1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: MXZLDCIGPTXDEJ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.83, ALogP 3.22, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: XDOLUWLSRBJHGQ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 432.38, ALogP 5.62, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): COCCCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIKey: BOXCRNFUJMJIHD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.66, ALogP 6.99, HBA 4, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): CCOc1cccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)c1
InChIKey: WUQPRMFKNDQDDT-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.46, ALogP 3.7, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): O=C1CSC(c2c(Cl)cccc2Cl)N1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: KBIRNZFYACVASO-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 466.82, ALogP 6.27, HBA 4, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): CC1SCN(CCCNc2ccnc3cc(Cl)ccc23)C1=O
InChIKey: YRMQOBKLBSVRPJ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.86, ALogP 3.61, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZILLEVKEFYJMRU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.64, ALogP 6.82, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ncc(Cl)cn4)C3)c2cc1OC
InChIKey: NDASMCYFWCEUSG-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 387.83, ALogP 2.75, HBA 8, HBD 0, PSA 82.49, QED 0.66
Compound (SMILES): O=C1CCSCN1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: HMDVGPZCACDPND-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.86, ALogP 3.61, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C1CCSC(c2ccc(Cl)cc2)N1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: NBHUVDNHYBJEMO-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.4, ALogP 6.01, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QBXYWHIXDJHRAS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.59, ALogP 6.04, HBA 4, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccnc4)C3)c2cc1OC
InChIKey: CMJKEYGSFOILJO-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): O=C1CCSC(c2c(Cl)cccc2Cl)N1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: KEQMHUYITHZRJK-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.85, ALogP 6.66, HBA 4, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): O=C1c2ccccc2SCN1CCCNc1ccnc2cc(Cl)ccc12
InChIKey: LCWKLGKVWAOBSL-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin polymerization
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.9, ALogP 4.9, HBA 4, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-DKXQDJALSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2Br)CC1
InChIKey: JPGXZLNMGVIWFD-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 642.51, ALogP 7.19, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C(=O)O)CC2)cc1
InChIKey: JUDSTNIBNWZLHN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 4.47, HBA 5, HBD 4, PSA 145.27, QED 0.34
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(C#N)cc2)CC1
InChIKey: QGSSQDGFAFSSAC-ALOJWSFFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 504.63, ALogP 5.4, HBA 4, HBD 3, PSA 122.53, QED 0.44
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ARNIVIWYPMBNQV-AQYVVDRMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 548.51, ALogP 6.84, HBA 3, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: QXKZDLUHCGWZOX-HCGLCNNCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.62, ALogP 5.53, HBA 3, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1
InChIKey: BLBUVVYNXNBNJS-SOAUALDESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 617.71, ALogP 7.34, HBA 4, HBD 3, PSA 107.97, QED 0.24
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2C#N)CC1
InChIKey: UGTIQFABJZUTBQ-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 588.63, ALogP 6.3, HBA 5, HBD 3, PSA 131.76, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: SDLURPMEMTWRMN-LSNLESRRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.51, ALogP 6.84, HBA 3, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C(=O)NCC3CC3)CC2)cc1
InChIKey: JGEUXPORLFXTPV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.63, ALogP 4.91, HBA 5, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): COC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WYIGRWUSIPANJN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.54, ALogP 4.78, HBA 5, HBD 3, PSA 117.2, QED 0.4
Compound (SMILES): CCN(CC)C(=O)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AEYGSVAIGHARQY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 606.64, ALogP 5.25, HBA 5, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(Oc3ccccc3)CC2)cc1
InChIKey: BZOIQAMQFYYKPX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 599.61, ALogP 6.21, HBA 5, HBD 3, PSA 117.2, QED 0.24
Compound (SMILES): CCCC1(CCC)CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZFFKKWLNDAMPGZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 591.67, ALogP 7.35, HBA 4, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: OUXGIBNDYCJESM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 583.61, ALogP 7.08, HBA 4, HBD 3, PSA 107.97, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)N3CCCC(C(=O)O)C3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GFRYMNYDKDZMHR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 603.68, ALogP 7.16, HBA 4, HBD 2, PSA 99.18, QED 0.35
Compound (SMILES): CC(C)(CC(=O)O)NC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIKey: PMTMUTBRWQLCHU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.67, ALogP 7.21, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): N[C@@]1(C(=O)O)C[S+]([O-])[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: PYCDNJSXQRXRFH-BPOMBSSQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]LY341495 from human recombinant mGluR2 in RGT cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 219.22, ALogP -1.77, HBA 4, HBD 3, PSA 123.68, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: AVDUGNCTZRCAHH-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]LY341495 from human recombinant mGluR2 in RGT cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 235.22, ALogP -2.1, HBA 5, HBD 3, PSA 134.76, QED 0.5