lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Oc3cccc(Cl)c3)c2c1
InChIKey: YUQZKANKSCMABT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.82, ALogP 3.18, HBA 5, HBD 1, PSA 99.35, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Sc3cccc(Cl)c3)c2c1
InChIKey: LAFRWDGNIQZEFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.89, ALogP 3.54, HBA 5, HBD 1, PSA 90.12, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21)C(=O)O
InChIKey: WGDMUSXHIZFYNM-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.57, ALogP 3.61, HBA 6, HBD 3, PSA 130.39, QED 0.33
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1C
InChIKey: DWZIGHJERRDURJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.42, HBA 2, HBD 3, PSA 110.15, QED 0.57
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C)c(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1
InChIKey: MURWMWFOWNAECJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.32, ALogP 1.42, HBA 2, HBD 3, PSA 110.15, QED 0.57
Compound (SMILES): CS(=O)(=O)O.Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1
InChIKey: NIQHYJKINBMOBK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.32, ALogP 1.42, HBA 2, HBD 3, PSA 110.15, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: CMQVHVYQTIHSRK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 273.3, ALogP 0.81, HBA 3, HBD 3, PSA 119.38, QED 0.56
Compound (SMILES): COc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: JUGPUFSKHGABDG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 273.3, ALogP 0.81, HBA 3, HBD 3, PSA 119.38, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(C)cc2C(=O)O)c1
InChIKey: JHSHSRHLYPKZBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: LMXWFBBGEFYBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
InChIKey: BPRDFQUYOSMPDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: FIMKQDMLWGFYLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC(c1ccccc1)c1ccccc1
InChIKey: ZKSPWTXSXSXFPO-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 486.62, ALogP 4.79, HBA 5, HBD 0, PSA 69.93, QED 0.3
Compound (SMILES): CCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: ZPZOBQGQLRJMNP-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 498.63, ALogP 5.16, HBA 5, HBD 0, PSA 69.93, QED 0.3
Compound (SMILES): CC(C)N(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: CZHHZJOQXSSRHV-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 512.65, ALogP 5.55, HBA 5, HBD 0, PSA 69.93, QED 0.28
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIKey: AOUMXCXOJGAKLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 5, HBA 7, HBD 2, PSA 84.95, QED 0.43
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]cnc45)cc3)nc2c1
InChIKey: VANNKDNVAYXPGI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1cc(Nc2ncnc3[nH]cnc23)ccc1-c1nc2ccccc2s1
InChIKey: DPBAOWACXDVJKP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 4.38, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIKey: ZCGDFAQAYLXLJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: YVZHTPUIVFSOKV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCCC3
InChIKey: UWTRTLPEHQKMIP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.4, ALogP 4.66, HBA 2, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2c(C(=O)O)cccc12
InChIKey: NSKDMNCONIAVGH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.34, ALogP 4, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): O=C1CCCc2c1c1cccc(C(=O)O)c1n2Cc1ccccc1
InChIKey: HRCWJPIZBPOIPY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.36, ALogP 3.91, HBA 3, HBD 1, PSA 59.3, QED 0.8
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCC/C3=N/O
InChIKey: TTZQEJKAWSMKQE-PGMHBOJBSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.38, ALogP 3.9, HBA 4, HBD 2, PSA 74.82, QED 0.56
Compound (SMILES): COc1ccccc1Cn1c2c(c3cccc(C(=O)O)c31)CCCC2
InChIKey: PRLDJZZDMORTAQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.4, ALogP 4.28, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): COc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1
InChIKey: KUEGCJXOXVQDNU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.4, ALogP 4.28, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1
InChIKey: NAJPJOQCMCYGLX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 20 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.33, ALogP 3.57, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1Cl
InChIKey: NROHLUOKBKXTIZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.34, ALogP 4, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)CC(F)(F)F)CC1)c1ccc(Cl)cc1Cl
InChIKey: ZCVMNEZDHWTCNB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of Glyt1
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 510.37, ALogP 4.04, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: VUDLFYRSWDHZSU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1a after 15 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.4, ALogP 3.96, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CC(C)[C@]1(O)CC[C@@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: FRTCCDLOIBDORK-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 413.48, ALogP 4.39, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(CC3CC3)CC2)cc1)C(F)(F)F
InChIKey: IXJONFBLCYMLME-ILWGZMRPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.49, ALogP 4.53, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: SWXZIRVTPISJMP-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.46, ALogP 4.14, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1
InChIKey: YNOPQUVBQVNCRE-UGNFMNBCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.57, ALogP 4, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(F)c3)cccc21
InChIKey: JCWXISUTMKFEAH-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: YZPTUXZBDBOUEQ-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)cc3Cl)cccc21
InChIKey: YSFKSTOCAHWCCK-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): COc1cccc(Oc2cccc3c2c(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)cn3C)c1
InChIKey: ZHFSBGMQULFXQE-FMIVXFBMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 498.51, ALogP 4.78, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): CN(c1cccc(Cl)c1)c1c(C(N)=O)cnc2ccc(S(C)(=O)=O)cc12
InChIKey: FBXJKKPXYGNOFK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.86, ALogP 3.16, HBA 5, HBD 1, PSA 93.36, QED 0.74
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1
InChIKey: IURZMJIFWFMQKM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.49, ALogP 3.92, HBA 6, HBD 2, PSA 111.38, QED 0.48
Compound (SMILES): COc1cccc(Nc2c(C#N)cnc3ccc(S(C)(=O)=O)cc23)c1
InChIKey: ISPPGDBKNNWUCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.4, ALogP 3.26, HBA 6, HBD 1, PSA 92.08, QED 0.77
Compound (SMILES): COc1cccc(Nc2c(CN)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1
InChIKey: ATJDQESDBZNJJE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.51, ALogP 4.28, HBA 6, HBD 2, PSA 94.31, QED 0.48
Compound (SMILES): COc1cccc(Nc2c(C(=O)O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1
InChIKey: YBDDKVSOLLBGRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.47, ALogP 4.52, HBA 6, HBD 2, PSA 105.59, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: LFDQDQHHQAXLSW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.3, ALogP 0.81, HBA 3, HBD 3, PSA 119.38, QED 0.56
Compound (SMILES): COc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1OC.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: WRWFPOSSXMMFGG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.32, ALogP 0.82, HBA 4, HBD 3, PSA 128.61, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)cc1OC.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: LCKZCVJUCNWJNL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.32, ALogP 0.82, HBA 4, HBD 3, PSA 128.61, QED 0.57
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccccc2F)nc1C(=O)N=C(N)N
InChIKey: PKCZQAICIWKPIT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 261.26, ALogP 0.94, HBA 2, HBD 3, PSA 110.15, QED 0.55
Compound (SMILES): CS(=O)(=O)O.Cc1[nH]c(-c2cccc(F)c2)nc1C(=O)N=C(N)N
InChIKey: NKWCNRKPXJTVDY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.26, ALogP 0.94, HBA 2, HBD 3, PSA 110.15, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: DJDORMUXCXEIFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)cnn2-c2ccccc2)c1
InChIKey: QLSURSTUZJVSGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: HZIAVVQCQZRYKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: KQQAQIJJXTVYGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): C=CCN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: SQUYHZPNXSPNTJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.64, ALogP 5.32, HBA 5, HBD 0, PSA 69.93, QED 0.21
Compound (SMILES): O=C(CCN(CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NLLHBKLUNJNCJV-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 524.67, ALogP 5.55, HBA 5, HBD 0, PSA 69.93, QED 0.26
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: YRKFCVPJGWQPPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.05, ALogP 5.51, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): Clc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: LRLIJRSPYLLOIV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIKey: RSIMWZIJZCXPJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIKey: IFTCXKUSJMWVRD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.9, ALogP 6.91, HBA 4, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
InChIKey: KLXVOIRVJURYJX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.92, ALogP 6.92, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIKey: JBMGNUFDDDRKSW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 6.96, HBA 5, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): COc1ccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)cc1
InChIKey: UPIRQMWBRGVRHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.4, ALogP 4.28, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCC3
InChIKey: XFJMZENSMWGFKL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.37, ALogP 4.41, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3
InChIKey: HTOJSCADJWGFKM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human H-FABP by fluorescence polarization assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 323.37, ALogP 4.41, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCC3
InChIKey: FJRLJSULFKJVAR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.37, ALogP 4.41, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3
InChIKey: XAYKLHUEULGGGJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 373.37, ALogP 5.29, HBA 2, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4cccc(C(F)(F)F)c4)c12)CCCCC3
InChIKey: KIKAXLNNCWQARX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)CCCCC3
InChIKey: GFFFLLHEAMJJMQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 387.4, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): NC(=O)c1ccccc1Cn1c2c(c3cccc(C(=O)O)c31)CCCCC2
InChIKey: XCGCWSHXAKRDTN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 2, PSA 85.32, QED 0.69
Compound (SMILES): NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1
InChIKey: GKBQRPKZHUFGOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 2, PSA 85.32, QED 0.69
Compound (SMILES): O=C(O)CC/C=C\c1nn(-c2ccccc2)c2c1CCC2
InChIKey: LODUVZGQRRMDJF-WMZJFQQLSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.34, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: UOVMVCPCBSZJMI-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.52, ALogP 2.79, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: LZCZUKPEJQUQJF-OSMGYRLQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.65, ALogP 4.86, HBA 4, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: VEOGALWAYZUFRM-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.61, ALogP 4.43, HBA 4, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)O)cc1
InChIKey: BDUQWKOASBBIJT-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.55, ALogP 2.25, HBA 5, HBD 1, PSA 73.74, QED 0.8
Compound (SMILES): CN(C)CCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: AAZSJWCWXIAUHW-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, 500 nM HDAC8 enzyme or 600 nM HDAC1 enzyme, 200 μM Flur de lys p53 peptide substrate for HDAC8 enzyme or 500 μM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore (symbol). The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).The analytical software, Prism 3.0 has been used to generate IC50 from a series of data.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.53, ALogP 3.68, HBA 5, HBD 2, PSA 70.39, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)ncn2CCCO)NO
InChIKey: OUFDENCCUPKHBQ-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 261.28, ALogP 0.94, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(C1CCCCC1)n2CCCO)NO
InChIKey: HVPLNZBXZZVRRY-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.43, ALogP 2.99, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccsc1)n2CCCO)NO
InChIKey: LLGDWRNFGQVXJV-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.41, ALogP 2.67, HBA 6, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: JULWPKHLNCZYBQ-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: KMYZDNZOIBRHBV-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.39, ALogP 2.14, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: AQEXTJMLDIXPHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.47, ALogP 3.22, HBA 8, HBD 1, PSA 83.2, QED 0.5
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2ccccc2OC)c2nc(NC3CC3)ncc21
InChIKey: PHUGVOFIFNJFOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 417.47, ALogP 3.22, HBA 8, HBD 1, PSA 83.2, QED 0.5
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2ccccc2)c2nc(NC3CC3)ncc21
InChIKey: QLZMJSSRSSLWQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.44, ALogP 3.21, HBA 7, HBD 1, PSA 73.97, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: RRWHVBZACLTBHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.5, ALogP 3.23, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)CC(F)(F)F)c2ccccc2)CC1
InChIKey: XOOALDFZEUJNSR-LFABVHOISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.56, ALogP 4.94, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)COCC(F)(F)F)c2ccccc2)CC1
InChIKey: DASFLNPMYWESNX-YSYXNDDBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495.59, ALogP 4.56, HBA 6, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)CC2CC2)c2ccccc2)CC1
InChIKey: XKUZAOLNXRKIRL-WIIYFNMSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 437.63, ALogP 4.78, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C(C)C)c2ccccc2)CC1
InChIKey: PBDSIYPGNYKTOA-BVHINDKJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 425.62, ALogP 4.64, HBA 5, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)Nc1nccs1
InChIKey: ILDZIVGXUSUVJE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 253.71, ALogP 2.63, HBA 4, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)c2cc(Cl)ccc2N)n1
InChIKey: GZPQAGAJKZLLAW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.74, ALogP 2.94, HBA 4, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): Nc1ccccc1C(=O)Nc1nccs1
InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Cl)cc2N)n1
InChIKey: NAFROMYTKHMKOB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.74, ALogP 2.94, HBA 4, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): CCOc1ccc(N)c(C(=O)Nc2nc(C)cs2)c1
InChIKey: ZPABBDZEZVRDGV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 277.35, ALogP 2.68, HBA 5, HBD 2, PSA 77.24, QED 0.84
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ncccc4c3)cccc21
InChIKey: IQNCDVXBDIXEMM-KPKJPENVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.53, ALogP 5.32, HBA 6, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3cnc4ccccc4n3)cccc21
InChIKey: HEQDAOHOZKIVIX-FMIVXFBMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 520.52, ALogP 4.71, HBA 7, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: IIFAMQPKNXRNCV-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: QSJCTMZUCQMDLT-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): CNC(=O)c1cnc2ccc(S(C)(=O)=O)cc2c1Nc1cccc(OC)c1
InChIKey: AQQRMCMVLQHMCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 385.45, ALogP 2.75, HBA 6, HBD 2, PSA 97.39, QED 0.7
Compound (SMILES): COc1cccc(Nc2c(-c3nnc(C)o3)cnc3ccc(S(C)(=O)=O)cc23)c1
InChIKey: XDUCHKLSMUQENW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.46, ALogP 3.75, HBA 8, HBD 1, PSA 107.21, QED 0.53
Compound (SMILES): COc1cccc(Nc2c(-c3nc(C)no3)cnc3ccc(S(C)(=O)=O)cc23)c1
InChIKey: HLCKGKHJAPEHPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.46, ALogP 3.75, HBA 8, HBD 1, PSA 107.21, QED 0.53
Compound (SMILES): COc1cccc(Nc2cc(C(N)=O)nc3ccc(S(C)(=O)=O)cc23)c1
InChIKey: YCRVXZSEMJOWLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.42, ALogP 2.49, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(C)(=O)=O)cc23)ccc1F
InChIKey: ZGGYYJWHVXXQEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 403.44, ALogP 2.94, HBA 6, HBD 2, PSA 111.38, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: HEBGAKBUHZNNIN-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.35, ALogP 2.74, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)o1
InChIKey: UJPYCQPUOFQYIE-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.37, ALogP 3.05, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@H](CC(F)(F)F)c3ccco3)c(=O)c2=O)c1O
InChIKey: SDCMXLFUIGWAOW-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.37, ALogP 3.13, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N=C(N)N
InChIKey: VXDSWODOJHUQRG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.26, ALogP 0.94, HBA 2, HBD 3, PSA 110.15, QED 0.55
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2cccc(F)c2F)nc1C(=O)N=C(N)N
InChIKey: JHCPHUGDGLICOU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 279.25, ALogP 1.08, HBA 2, HBD 3, PSA 110.15, QED 0.56
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2cc(F)ccc2F)nc1C(=O)N=C(N)N
InChIKey: KWAOHSNIKFLSPM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.25, ALogP 1.08, HBA 2, HBD 3, PSA 110.15, QED 0.56
Compound (SMILES): CS(=O)(=O)O.Cc1[nH]c(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N
InChIKey: VGMZNCQOTMUWQV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.25, ALogP 1.08, HBA 2, HBD 3, PSA 110.15, QED 0.56
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccccc2Cl)nc1C(=O)N=C(N)N
InChIKey: KYTAUDQKGBKTKA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.71, ALogP 1.45, HBA 2, HBD 3, PSA 110.15, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)cnn2-c2ccccc2)cc1
InChIKey: GISXEQXUEHYKIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: LSHQVZFSAXXXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)nnn2-c2ccccc2)c1
InChIKey: MBBAYLYCJKYLOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1
InChIKey: NXZRQEGUJLDAQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): CN(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: WXEQAWPFZSLVCZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 474.05, ALogP 5.51, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccccc2Cl)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: KSOQYDIHUKTCTD-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.05, ALogP 5.51, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: GZAXZRZNQTVQBX-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.49, ALogP 6.17, HBA 3, HBD 0, PSA 26.79, QED 0.38