lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)N[C@H](C)c4ccccc4)C3)n2)cc(OC)c1OC
InChIKey: QFQACCUHQHRHKF-QUCCMNQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.59, ALogP 4.34, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4C)C3)n2)cc(OC)c1OC
InChIKey: ICIGGGSAKABNEX-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(C)c4)C3)n2)cc(OC)c1OC
InChIKey: OZNRQZFKHOJXCQ-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC
InChIKey: LDRVTAIULYJYRP-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.56, ALogP 4.68, HBA 9, HBD 2, PSA 107.07, QED 0.37
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O
InChIKey: MEIDFYXKGOBTGS-BRSBDYLESA-N
Target: Acylamino-acid-releasing enzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P19205
Assay: Inhibition of pig APEH using acetyl-Ala-pNA as substrate incubated for 2 mins prior to substrate addition by spectrophotometry
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 591.66, ALogP 0.24, HBA 7, HBD 5, PSA 179.38, QED 0.21
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: LUWILVRLYFAKPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: BVCIPCDOIQHDME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: AHSRHMMHWWWQOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: VGPHZQSTCRIBBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.58, ALogP 4.97, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): O=C(O)c1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: FBEFPALAZDNXFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 443.57, ALogP 4.49, HBA 6, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): O=C(O)c1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1
InChIKey: VWZRUULACALJDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 443.57, ALogP 4.49, HBA 6, HBD 2, PSA 101.29, QED 0.71
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: LWHVVWUMGMJTKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.6, ALogP 4.42, HBA 6, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(O)Cc1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1
InChIKey: AJQHJXOFVJLPKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.6, ALogP 4.42, HBA 6, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(O)CCc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: SYBONVBDFTYUQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 471.62, ALogP 4.81, HBA 6, HBD 2, PSA 101.29, QED 0.6
Compound (SMILES): O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCC1)C1CC1
InChIKey: IKIIZIZOUKJDOA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 495.05, ALogP 4.51, HBA 4, HBD 1, PSA 90.03, QED 0.67
Compound (SMILES): CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1
InChIKey: DFUDUOPNHOXDIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 483.03, ALogP 4.36, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCCC1)C1CC1
InChIKey: JMCMLYHYYSNMMC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.07, ALogP 4.9, HBA 4, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1C2CC3CC(C2)CC1C3
InChIKey: USEVDAWMSYMUKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.08, ALogP 4.46, HBA 4, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: ZBDBTKZKRVQZDY-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 623.79, ALogP 6.81, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1ccc2ccccc2n1
InChIKey: LEEOZPVMTWBWIV-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 607.73, ALogP 6.09, HBA 7, HBD 2, PSA 97.47, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
InChIKey: UTMMTBZSWLINCQ-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 608.71, ALogP 5.49, HBA 8, HBD 2, PSA 110.36, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nccc2ccccc12
InChIKey: NBXOXGABCSYXKL-VFOGWNHCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 623.79, ALogP 6.81, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: HOKGFVXHNFGNSV-ILTCGSTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 614.74, ALogP 5.79, HBA 9, HBD 2, PSA 114.27, QED 0.27
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: VHDHLKDTQMLQSR-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 573.73, ALogP 5.65, HBA 7, HBD 2, PSA 88.24, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ncccn1
InChIKey: MNVJNEXCTBZQER-RQXSESNRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 574.72, ALogP 5.05, HBA 8, HBD 2, PSA 101.13, QED 0.33
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2c(=O)[nH]1
InChIKey: UVYKDWJUINPICB-DQDHEKKZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 640.78, ALogP 5.49, HBA 8, HBD 3, PSA 121.1, QED 0.19
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12
InChIKey: NDBJTRRXZVVGMK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ concentration
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.43, ALogP 4.35, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c2ccccc12
InChIKey: HJZWZCDAIFUSIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.48, ALogP 4.61, HBA 4, HBD 2, PSA 96.36, QED 0.57
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ccccc12
InChIKey: FBTIRMWQWDLWRL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.49, ALogP 5.5, HBA 4, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccccc12
InChIKey: FTOVPRQTSOBIGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.47, ALogP 4.83, HBA 4, HBD 3, PSA 112.15, QED 0.32
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccncc3)cc2)c2ccccc12
InChIKey: XTBQBHZMXVRFPK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.42, ALogP 3.74, HBA 5, HBD 2, PSA 109.25, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ncccn3)cc2)c2ccccc12
InChIKey: HKSWUBIPRJJNHF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ concentration
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.41, ALogP 3.14, HBA 6, HBD 2, PSA 122.14, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc12
InChIKey: VVNHUYUARNNGGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: OZRRPKZOTOFDQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc12
InChIKey: XROOGLRGUIMBEK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.87, ALogP 5, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIKey: ZUTNWMJADINNLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ concentration
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.43, ALogP 5.36, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIKey: WTEPZSQKRLXTSG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.46, ALogP 4.35, HBA 5, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: CSVJLKCBGGRRIQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human Th2 cells assessed as inhibition of PGD2-induced chemotaxis after 1 hr by hemocytometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.32, ALogP 5.65, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: HLUOZNJHQSVRMX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.37, ALogP 5.97, HBA 4, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: NDJTVHYLDHNDKQ-WUXMJOGZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ concentration
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.36, ALogP 6.05, HBA 4, HBD 2, PSA 96.36, QED 0.24
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: HLFSHZRQBLLSQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.34, ALogP 6.01, HBA 4, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: SZZKJURRVAGVCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ concentration
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.32, ALogP 5.98, HBA 4, HBD 1, PSA 76.49, QED 0.34
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: BVTIJQWBFZRWMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.32, ALogP 5.65, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: ZCXGBZBYJLTJPG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.93, ALogP 4.72, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CC(C)(C(=O)O)c1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: GWHLMNZOBUDWTE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 transfected in human KB8 cells assessed as inhibition of PGD2-induced increase in intracellular Ca2+ by fluo-4AM dye-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.98, ALogP 5.45, HBA 4, HBD 2, PSA 96.36, QED 0.31
Compound (SMILES): O=C(O)COc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: AXMIILQUXGEXAG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of 3H-PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.93, ALogP 4.56, HBA 5, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(N)nc(N)n2)cc1
InChIKey: JVWGRSYEFVJHCX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 216.24, ALogP 1.32, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: DWZCDSLYZDTWQH-JCUPRAGWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1301.6
Compound (SMILES): S=C([S-])NCCCn1ccnc1.[K+]
InChIKey: PQWQFUWCRPRVAB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 201.32, ALogP 1.08, HBA 3, HBD 2, PSA 29.85, QED 0.43
Compound (SMILES): S=C([S-])N1CCCC1.[Na+]
InChIKey: KAPVVZCIKRASLC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): CC(C)CN(CC(C)C)C(=S)[S-].[Na+]
InChIKey: IUAIJFLWVIJYQA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 205.39, ALogP 2.82, HBA 1, HBD 1, PSA 3.24, QED 0.56
Compound (SMILES): CCCN(CCC)C(=S)[S-].[Na+]
InChIKey: ILNWEIMZWZNAKF-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 177.34, ALogP 2.32, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): CCCCN(CCCC)C(=S)[S-].[Na+]
InChIKey: HUMLQUKVJARKRN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 205.39, ALogP 3.1, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): CCCCCCN(CCCCCC)C(=S)[S-].[Na+]
InChIKey: QEXSIPMRPUULGY-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 261.5, ALogP 4.66, HBA 1, HBD 1, PSA 3.24, QED 0.35
Compound (SMILES): CCCCN(CC)C(=S)[S-].[Na+]
InChIKey: NHBMSIXRMVWGJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 177.34, ALogP 2.32, HBA 1, HBD 1, PSA 3.24, QED 0.52
Compound (SMILES): OCCN(CCO)C(=S)[S-].[Na+]
InChIKey: QUYHMLCZZRISNN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 181.28, ALogP -0.51, HBA 3, HBD 3, PSA 43.7, QED 0.4
Compound (SMILES): CN(C(=S)[S-])c1ccccc1.[Na+]
InChIKey: PZFBFVVXYPHDJH-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 183.3, ALogP 2.34, HBA 1, HBD 1, PSA 3.24, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIKey: VGUOGNQJDGNDNV-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 197.33, ALogP 2.33, HBA 1, HBD 1, PSA 3.24, QED 0.57
Compound (SMILES): S=C([S-])N1CCOCC1.[Na+]
InChIKey: DVHOMPKWTYENNE-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 163.27, ALogP 0.53, HBA 2, HBD 1, PSA 12.47, QED 0.41
Compound (SMILES): S=C([S-])N1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: ZCVJLQSBJNPBQE-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 238.43, ALogP 1.03, HBA 2, HBD 2, PSA 6.48, QED 0.48
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=S)[S-])CC1.[Na+]
InChIKey: BCTVXHYBAVKERE-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 262.4, ALogP 2.76, HBA 2, HBD 1, PSA 27.03, QED 0.62
Compound (SMILES): O=C([O-])[C@@H]1CCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: LWJMQLBZXUPZNC-FHNDMYTFSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 191.28, ALogP 0.75, HBA 2, HBD 2, PSA 40.54, QED 0.47
Compound (SMILES): C[N@+]1(CC2CC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: XKRKFRNMCTYSTF-GLDYSVIMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 385.58, ALogP 5.68, HBA 1, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): C=CCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: CCXOXKSAHHQWSK-IWFPPBCPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): C=CCCCC[N@+]1(C)C2CCC1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: RUFDCRHFGITFQH-APKPJTILSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): C[N@+]1(CCOCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[I-]
InChIKey: LLAKUMMDYFQHBD-WYHMBPENSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 465.66, ALogP 6.49, HBA 2, HBD 0, PSA 33.02, QED 0.27
Compound (SMILES): C[N@+]1(CCCc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: CKBPDZNBKMAPCI-WYHMBPENSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
Measurement: Kd < 0.01 nM (pChEMBL 11)
Descriptors: MW 449.66, ALogP 6.91, HBA 1, HBD 0, PSA 23.79, QED 0.34
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: HPPAKEIARRFUBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C
InChIKey: OVKRRHLOFQLWRN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.52, ALogP 4.22, HBA 8, HBD 2, PSA 120.48, QED 0.37
Compound (SMILES): CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
InChIKey: LQNNUQKZSZVOBC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.55, ALogP 4.61, HBA 8, HBD 2, PSA 120.48, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1.O=S(=O)(O)O
InChIKey: KBSBJZXYFDQQMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIKey: ZLIDMWNTWSBTSM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa-AR3A-PSA-(ARE)4-Luc13 cells assessed as rightward shift of DHT-induced response incubated for 20 hrs at 37 degC by luciferase reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 308.29, ALogP 4.19, HBA 4, HBD 2, PSA 92.47, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: GODKDUQYNUXWBG-SUQQTWRBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1543.88
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: KQYHBORNRULETM-HAVSUIOUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1614.96
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: AYVCGIORGGQZLM-HLPCWDLKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1302.55
Compound (SMILES): C=S(=O)(O)c1ccc2c(c1)C(C)(C)C1=[N+]2CCC2OC3CCN4C(=C3C=C12)C(C)(C)c1cc(CC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNCCNS(=O)(=O)c2cccc3cnccc23)C(N)=O)ccc14
InChIKey: LBELPXKBSWIZDQ-GRBGTUGSSA-O
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding affinity to His6-tagged recombinant human MSK1 by fluorescence anisotropy assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2268.88
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
InChIKey: XJVDVWLKPCDPAA-UJTUJTOWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human AKT3 S472D mutant by fluorescence anisotropy assay
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 986.3, ALogP 0.54, HBA 12, HBD 12, PSA 362.82, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
InChIKey: GEFZKSCXGJGQEM-HABJHIKCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1611.06
Compound (SMILES): CN(C)c1ccc2c(c1)OC1=CC(N(C)C)C=CC1=C2c1ccc(C(=O)O)cc1C(=O)N[C@H](CCCCN)C(=O)NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: UIWMVSPVUCYEJT-BCUHWZKVSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding affinity to His6-tagged recombinant human MSK1 by fluorescence anisotropy assay
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1844.24
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: NDCHOZNNVSQVJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.88, ALogP 7, HBA 4, HBD 1, PSA 34.15, QED 0.41
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: HOTWNGAQTMQYHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.8, ALogP 4.94, HBA 5, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: FKRSSPOQAMALKA-CUPIEXAXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 738.89, ALogP 6.22, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1cccc(F)c1
InChIKey: QFMZCKQBEUMUCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccc(F)cc1
InChIKey: QSTGKJAONZGCFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1c(F)cccc1F
InChIKey: LYOGAFJLMXTLFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.48, ALogP 4.56, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCC1
InChIKey: XYMQGCHUXQMBNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.52, ALogP 4.15, HBA 6, HBD 2, PSA 83.29, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCCC1
InChIKey: PBRSZGRQNRVBHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.55, ALogP 4.54, HBA 6, HBD 2, PSA 83.29, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCCCC1
InChIKey: ZBNQIQUZRBAXNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.58, ALogP 4.93, HBA 6, HBD 2, PSA 83.29, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1F)c1ccccc1F
InChIKey: PQAMCOCBWGNJOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.48, ALogP 4.56, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): CCc1cc(-c2nnc(NCCCN3CCCCC3)o2)ccc1NC(=O)c1ccccc1F
InChIKey: ATRLPAHJWMKNBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): Cc1cc(-c2nnc(NCCCN3CCCCC3)o2)ccc1NC(=O)c1ccccc1F
InChIKey: YMXQLZMDAPPYKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.52, ALogP 4.72, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(Cl)c1)c1ccccc1F
InChIKey: MFQYPOZQHNZYGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.94, ALogP 5.07, HBA 6, HBD 2, PSA 83.29, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: LQLBQZWNCWVUDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.52, ALogP 4.72, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCOCC2)o1
InChIKey: KEFVASIGMVPSQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.49, ALogP 3.27, HBA 8, HBD 2, PSA 101.75, QED 0.47
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: JSCNLNDQBRNVIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.55, ALogP 4.81, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(F)c1)c1ccccc1F
InChIKey: NCQMWVKUWZGXIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.48, ALogP 4.56, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(C(F)(F)F)c1)c1ccccc1F
InChIKey: KVDQWUVURWICGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.49, ALogP 5.43, HBA 6, HBD 2, PSA 83.29, QED 0.32
Compound (SMILES): CCc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: WISMAYYAAISQCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O)=NC1=O
InChIKey: VXWZKCPEMUMBQL-WCCFOQQASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 282.41, ALogP 1.78, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@H]3O)=NC1=O
InChIKey: VXWZKCPEMUMBQL-QEGBUVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.41, ALogP 1.78, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2CC3=O)=NC1=O
InChIKey: AFXLZRLKIFZPEL-RBQUTUCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 280.39, ALogP 1.99, HBA 4, HBD 1, PSA 58.53, QED 0.84
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2[C@H](O)C3)=NC1=O
InChIKey: KIYQVTDQWYFUPA-SLVJWFQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.41, ALogP 1.78, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): C[C@@]1([C@@H](O)CO)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: KFZWOSPQGLCOEJ-VQAIZDJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 284.38, ALogP 0.51, HBA 5, HBD 3, PSA 81.92, QED 0.7
Compound (SMILES): C[C@@]1([C@H](O)CO)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: KFZWOSPQGLCOEJ-ASKWGEHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.38, ALogP 0.51, HBA 5, HBD 3, PSA 81.92, QED 0.7
Compound (SMILES): CC(O)(O)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: MZZWLGMEXRVLLY-JDVQERKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 284.38, ALogP 0.85, HBA 5, HBD 3, PSA 81.92, QED 0.66
Compound (SMILES): C=C(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: WAZMEXFELKVLGG-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.39, ALogP 2.73, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): COC(=O)c1cccc(-c2ccc(-c3ccc(CN(C(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)c4ccc(C(=O)O)c(O)c4)cc3)cc2)c1
InChIKey: LXXBORWQOCZOIL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of human GST-tagged full length MKPX assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.76, ALogP 6.37, HBA 7, HBD 2, PSA 141.52, QED 0.15