lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12
InChIKey: VPHOSYHDFSVNET-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.57, ALogP 5.61, HBA 5, HBD 2, PSA 76.82, QED 0.34
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccc[nH]3)cc12
InChIKey: AXVBNZXUWYSIES-FQEVSTJZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.88, HBA 4, HBD 3, PSA 92.61, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3C#CC(C)(C)O)cc12
InChIKey: SLOGHVOSBVGLSQ-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4, HBA 5, HBD 3, PSA 97.05, QED 0.39
Compound (SMILES): CN[C@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: VKEZOKHYPKKLIV-SZNDQCEHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CN[C@@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: VKEZOKHYPKKLIV-QKKBWIMNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: WVXVZSIOYIMDMF-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)c(F)c1
InChIKey: PUMFLTSHAURNCY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 316.31, ALogP 2.12, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)cc1F
InChIKey: GYTKIXKPHUQSQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.31, ALogP 2.12, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CN1CCC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2)CC1
InChIKey: UNLDXNGUOQSKBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.44, ALogP 2.54, HBA 5, HBD 2, PSA 93.25, QED 0.71
Compound (SMILES): NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C4CNC4)cc3)nc12
InChIKey: KSNJQWQHCIBMKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.36, ALogP 1.42, HBA 5, HBD 3, PSA 102.04, QED 0.66
Compound (SMILES): CN1CC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2)C1
InChIKey: JQHFHQQWFDGVTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.38, ALogP 1.76, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccc(Cl)c1
InChIKey: BPRDXIZAXKMIMZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.81, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccccc1Cl
InChIKey: MZZAASZYRKORKS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.81, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIKey: PIIUYWVRMAZNBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.39, ALogP 2.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1cccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)c1
InChIKey: DCGBIYGHABWOMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.39, ALogP 2.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1ccccc1CC(=O)N1CCc2cccc3c2C1CNC3=O
InChIKey: BAXKWKQFMJVMKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 336.39, ALogP 2.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): FC1(F)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1
InChIKey: JLPIEEHZSKZBJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.19, ALogP 4.69, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): O=S1(=O)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1
InChIKey: MSGBHLWIPPPINN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.25, ALogP 2.69, HBA 5, HBD 0, PSA 63.16, QED 0.83
Compound (SMILES): Clc1cccc(-c2ccc(N3CCCC3)nn2)c1Cl
InChIKey: XHWQRPUTOGKPEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.19, ALogP 4.05, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1
InChIKey: RTIKERGWNGSDJW-PHIMTYICSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 322.24, ALogP 4.83, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): C[C@@H]1C=C[C@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1
InChIKey: SWMZUZLACLTWNE-PHIMTYICSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 320.22, ALogP 4.6, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): Clc1cccc(-c2ccc(NC3CCCCC3)nn2)c1Cl
InChIKey: JEVAVZIQIWXBLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.24, ALogP 5.2, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1
InChIKey: YVLZLCWGCDOOAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.51, ALogP 5.58, HBA 4, HBD 0, PSA 51.44, QED 0.39
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(COc2cccc(S(C)(=O)=O)c2)c1
InChIKey: AEORKEIKSMCFSB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.5, ALogP 5.57, HBA 5, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DMUPDMHGBPGHOY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.53, ALogP 6.13, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: MWOBQZUUALFLOE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 6.13, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3C#CCCO)cc12
InChIKey: PMHKZESZKHZCSN-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 3.62, HBA 5, HBD 3, PSA 97.05, QED 0.39
Compound (SMILES): Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: HBTLOTJSWHAONE-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.57, ALogP 5.93, HBA 5, HBD 3, PSA 105.75, QED 0.26
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccc(F)cc45)cnc3-c3ccoc3)cc12
InChIKey: RQDVBCMBFIRGJD-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.53, ALogP 5.76, HBA 5, HBD 3, PSA 105.75, QED 0.27
Compound (SMILES): CO/C(=N\c1nccs1)[C@H](c1ccc(Cl)cc1)C(C)C
InChIKey: HDRMLSKXRFARLT-SSICXYGWSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.83, ALogP 4.91, HBA 4, HBD 0, PSA 34.48, QED 0.59
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-VQFSATMJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): NCCNC(=O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NTUHCGAEPLZOPI-PKIMDUCDSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 622.37, ALogP -5.71, HBA 17, HBD 10, PSA 331.88, QED 0.1
Compound (SMILES): CC(=O)NCCNC(=O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NBAKQYQLJXECCT-XALVSQQVSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 664.41, ALogP -5.53, HBA 17, HBD 10, PSA 334.96, QED 0.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XWMUTPRESJRRGT-HWEKWTFHSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.12
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SOMCFWHTBVRVAF-RFQXDUPDSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 566.3, ALogP -5.41, HBA 16, HBD 10, PSA 307.99, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NGTCPFGWXMBZEP-NQQHDEILSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.29, ALogP -3.82, HBA 15, HBD 8, PSA 276.76, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HCARIYIZTXBDIX-SAINOKEESA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 568.29, ALogP -3.82, HBA 15, HBD 8, PSA 276.76, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: BIYAWWLTVPCMIC-VQFSATMJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OAPPZHVTNHJVAL-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 568.29, ALogP -3.82, HBA 15, HBD 8, PSA 276.76, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WTHZQTISDQXDPM-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 568.29, ALogP -3.82, HBA 15, HBD 8, PSA 276.76, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: BIYAWWLTVPCMIC-JFLIVUOKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SKYUZXPVTIYYCT-KFZUYFRSSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 536.28, ALogP -4.15, HBA 15, HBD 8, PSA 276.76, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DUQNIUZYFQKFRA-HSIGMSJXSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 722.49, ALogP -4.15, HBA 18, HBD 10, PSA 344.19, QED 0.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SKYUZXPVTIYYCT-NWBHGABRSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 536.28, ALogP -4.15, HBA 15, HBD 8, PSA 276.76, QED 0.14
Compound (SMILES): C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DRDCJEIZVLVWNC-ABVWGUQPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 550.3, ALogP -3.77, HBA 15, HBD 8, PSA 276.76, QED 0.14
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: CFDMEKQECKVSMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)C[C@H](O)CCc1ccccc1
InChIKey: CCNKTMMNRPJQHV-GOSISDBHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.38, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O
InChIKey: NOHMOWQGVDSLNY-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.09, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CN(C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1
InChIKey: KCSVGZNJLCJIMI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2447 nM (pChEMBL 5.610000133514404)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cc(CC[C@@H](O)CC(=O)CCc2ccccc2)ccc1O
InChIKey: JHJPDDBIHSFERA-GOSISDBHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP 3.29, HBA 4, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): O[C@H](CCc1ccccc1)C[C@H](O)CCc1ccccc1
InChIKey: QSUSPILNZCEGPK-RTBURBONSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.4, ALogP 3.36, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: UKDIWNQPBFBSOR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of 5HT1E receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2ccc(C)cc2C)c1
InChIKey: OMRBVDPYQZDZDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.62, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-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 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cc1cc(N)c2ccccc2n1
InChIKey: COCFIBRMFPWUDW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1070000 nM (pChEMBL 2.9700000286102295)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C)nn2-c2cccc(O)c2)c(C)c1
InChIKey: QSSZOJFXUSHIGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 322.41, ALogP 3.32, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(CN(C)C)nn2-c2cccc(C(C)(C)C)c2)c1
InChIKey: USNOUSVUVBDNPT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2cccc(O)c2)n(-c2cccc(C(C)(C)C)c2)n1
InChIKey: GDUCKRLNGMKIKI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccccc2)[C@H]1O
InChIKey: SUYJZKRQHBQNCA-LSDHHAIUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 1.78, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): COc1cccc(-c2nc(CN(C)C)nn2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: ADMLFMJKRVLJPW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1
InChIKey: MFMOPHUIDZZWJE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.5, ALogP 2.84, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): CN(C)Cc1nc(-c2cccc(O)c2)n(-c2ccc(C(C)(C)C)cc2)n1
InChIKey: AFYXROWBOMSTBN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-JYVUQVBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-JYVUQVBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccsc3)cc1)N2C
InChIKey: XDCKKLJZZNMBOS-CHPDAQJUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RZXLCNVGLULZII-FLNOXTKTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 637.7, ALogP 6.37, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCC1CCN(C(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MXPYLJDZHAVWJM-DKOHEDPJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 651.72, ALogP 6.57, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: GSKKFMDTLUPADS-PHBSMUBBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 631.65, ALogP 7.4, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: SIPPOOBBYQOQKQ-UYLXQDHASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 645.68, ALogP 7.08, HBA 4, HBD 2, PSA 64.68, QED 0.29
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: JAUMZHMWXNWFKB-PYNNCUBPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 659.7, ALogP 7.12, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VXFJRJWYWCHNJF-SESHTJHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 673.73, ALogP 6.8, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: MVCBKJMODFGYDE-LOKCHCMISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 735.08, ALogP 8.77, HBA 6, HBD 2, PSA 64.68, QED 0.13
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: OWRBWLIVQNSHAQ-DDZGMJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 763.13, ALogP 9.55, HBA 6, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: VZAQFIJMTJXBKF-VGYQQOEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 791.18, ALogP 10.33, HBA 6, HBD 2, PSA 64.68, QED 0.1
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)CC1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: UWXLPDJHYFZQEG-ZEUZZLKZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 733.06, ALogP 8.52, HBA 6, HBD 2, PSA 64.68, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: OWLDNNYJJFSQJU-LOKCHCMISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 727.01, ALogP 9.55, HBA 6, HBD 2, PSA 64.68, QED 0.17
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: ZERAVOYPKCPVKA-VQTBRTBSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 741.04, ALogP 9.23, HBA 6, HBD 2, PSA 64.68, QED 0.16
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: GRBWDTDDMWUOBH-DDZGMJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 755.07, ALogP 9.27, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: ZFJXYVKPCIOHJP-DDZGMJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 755.07, ALogP 8.91, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: XHEKSGUJENDBTI-SCCDFBDJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 769.09, ALogP 8.95, HBA 6, HBD 2, PSA 64.68, QED 0.14
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1cccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)c1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: RLTILGBQVNXKRQ-DDZGMJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 755.07, ALogP 8.91, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: LLOHGZFZQFVZTC-JLZXWRJPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 666.65, ALogP 5.7, HBA 9, HBD 0, PSA 89.79, QED 0.27
Compound (SMILES): Cc1cc(NCC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: HRXVDSHQRNNGBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 291.35, ALogP 3.59, HBA 3, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCCCCCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: AFKZQXYPUGXQNH-SESHTJHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 722.76, ALogP 7.26, HBA 9, HBD 0, PSA 89.79, QED 0.13
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCCCCCCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DEQWDXVSVPRQSI-PAASSLRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 736.78, ALogP 7.65, HBA 9, HBD 0, PSA 89.79, QED 0.12
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCCCCn1ccnn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ACGWDXHPVXMSNJ-KOQKOIQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.95, ALogP 3.91, HBA 6, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)on3)CC2)c2cccnc21
InChIKey: ANXRLCSDKKYMPM-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 389.41, ALogP 3.93, HBA 6, HBD 1, PSA 94.32, QED 0.68
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnn(-c4ccccc4)n3)CC2)c2cnccc21
InChIKey: LKMBZBSOJLVTSZ-HNSKJHPRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.42, ALogP 2.86, HBA 7, HBD 1, PSA 99, QED 0.69
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21
InChIKey: RMYZIRFUCOMQRH-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): NC(=O)c1cc2c(ccc3ccccc32)o1
InChIKey: VQMXMQWQEILHQK-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 2.68, HBA 2, HBD 1, PSA 56.23, QED 0.67
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1)c1ccc(=O)[nH]c1C2
InChIKey: NQSMOKKBRJAZEE-SWQFTIPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 0.0246 nM (pChEMBL 10.609999656677246)
Descriptors: MW 360.46, ALogP 4.17, HBA 3, HBD 1, PSA 54.45, QED 0.66
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OCC)c1)c1ccc(=O)[nH]c1C2
InChIKey: FBKUHDVEHQJBHC-GHYQWDPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 0.842 nM (pChEMBL 9.069999694824219)
Descriptors: MW 390.48, ALogP 4.26, HBA 4, HBD 2, PSA 74.68, QED 0.6
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O
InChIKey: POVCYOFRCMBMKD-XMSQKQJNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.43, ALogP 3.16, HBA 10, HBD 5, PSA 159.05, QED 0.29
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2cnccc21
InChIKey: PFQMQZUBTCVKMM-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): C[C@@H]1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CIAXXTSXVCLEJK-GPRRHACJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
InChIKey: WXBBQBYCUTXTJQ-FUIZFARNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: VMOKZQAQPBUNRW-PXJYGDGDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 626.52, ALogP -3.07, HBA 17, HBD 11, PSA 289.66, QED 0.12
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(OC)cc(OC)c1)c1ccc(=O)[nH]c1C2
InChIKey: LONUDFBKFFIIBJ-GACPZTKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 390.48, ALogP 4.18, HBA 4, HBD 1, PSA 63.68, QED 0.63
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)on3)CC2)c2cnccc21
InChIKey: IVPSRSHZKXJNAW-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 389.41, ALogP 3.93, HBA 6, HBD 1, PSA 94.32, QED 0.68
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(SC)cc2)OCO4)cc1
InChIKey: KDCNFQOPLAMXSF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 475.53, ALogP 4.9, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1OC)c1ccc(=O)[nH]c1C2
InChIKey: QWYGFYWIRGDLOI-TWDZHTALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 0.0446 nM (pChEMBL 10.350000381469727)
Descriptors: MW 390.48, ALogP 4.18, HBA 4, HBD 1, PSA 63.68, QED 0.63
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(C#N)cc1)c1ccc(=O)[nH]c1C2
InChIKey: LPKDSVJIZOGWMR-FWVVDGPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 0.0412 nM (pChEMBL 10.390000343322754)
Descriptors: MW 355.44, ALogP 4.03, HBA 3, HBD 1, PSA 69.01, QED 0.65
Compound (SMILES): COc1ccc(-c2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3cc(=O)n2N)cc1
InChIKey: VYDRKZGLXMYJQK-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1OC
InChIKey: MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)c2cccnc21
InChIKey: BJVKVLNTJRCSND-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 388.43, ALogP 3.67, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4)n3)CC2)c2cccnc21
InChIKey: APBFRNCTSXYWFB-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4cccc(F)c4)n3)CC2)c2cnccc21
InChIKey: NKESGRXRDZCMNV-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccc(F)cc4)n3)CC2)c2cnccc21
InChIKey: SAGXMOCELWITKF-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67