lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
InChIKey: FBEFPALAZDNXFG-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 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor membrane fractions
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 483.03, ALogP 4.36, HBA 4, HBD 1, PSA 90.03, QED 0.65
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
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), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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)CSc1nccc2ccccc12
InChIKey: NBXOXGABCSYXKL-VFOGWNHCSA-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 = 37.3 nM (pChEMBL 7.429999828338623)
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), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
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), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
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), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
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), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
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)c3cc4ccccc4[nH]3)cc2)c2ccccc12
InChIKey: FTOVPRQTSOBIGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 transfected in CHO cells by liquid scintillation counting analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIKey: CSVJLKCBGGRRIQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of DP1 prostanoid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.32, ALogP 5.65, HBA 4, HBD 2, PSA 96.36, QED 0.35
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: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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: 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: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1301.6
Compound (SMILES): S=C([S-])NCCCn1ccnc1.[K+]
InChIKey: PQWQFUWCRPRVAB-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 191.28, ALogP 0.75, HBA 2, HBD 2, PSA 40.54, QED 0.47
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M1 receptor expressed in CHO cell membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 413.63, ALogP 6.63, HBA 1, HBD 0, PSA 23.79, QED 0.26
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: HPPAKEIARRFUBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.29, ALogP 4.19, HBA 4, HBD 2, PSA 92.47, QED 0.56
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 beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Binding affinity to His6-tagged recombinant human p70S6K by fluorescence anisotropy assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
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: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Displacement of fluorescent-ARC-583/ARC-1042/ARC-1059 from His6-tagged recombinant human MSK1 by fluorescence anisotropy assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 986.3, ALogP 0.54, HBA 12, HBD 12, PSA 362.82, QED 0.03
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 beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Binding affinity to His6-tagged recombinant human p70S6K by fluorescence anisotropy assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1844.24
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 partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 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): 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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]2C[C@H]3O)=NC1=O
InChIKey: VXWZKCPEMUMBQL-QEGBUVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone as substrate by scintillation proximity assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.39, ALogP 1.99, HBA 4, HBD 1, PSA 58.53, QED 0.84
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 678.76, ALogP 6.37, HBA 7, HBD 2, PSA 141.52, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KOVXOSJQVVRPFQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SPAFCKGZPNCDEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 716.84, ALogP 4.69, HBA 8, HBD 2, PSA 176.39, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C(N)=O)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SNSKABVPQWBANT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 670.79, ALogP 4.74, HBA 7, HBD 3, PSA 161.55, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: PZIAIBCFVUIGPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 636.77, ALogP 6.61, HBA 7, HBD 2, PSA 141.52, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Cl)c4)C3)n2)cc(OC)c1OC
InChIKey: YBYZNVHZPUSHTD-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells after 1 hr
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIKey: VTMFEXPPESJPGR-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells after 1 hr
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 535.6, ALogP 3.57, HBA 10, HBD 2, PSA 124.14, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(-c5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIKey: DXZKJCRQTFPREF-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells after 1 hr
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 553.66, ALogP 5.45, HBA 8, HBD 2, PSA 97.84, QED 0.27
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CCN(C(=O)P(=O)(O)O)C2)c(=O)[nH]1
InChIKey: IDQDEDVGZLDZLH-YFKPBYRVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of PNP in human Jurkat cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.23, ALogP -0.75, HBA 7, HBD 4, PSA 167.43, QED 0.52
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]1
InChIKey: FVXOQJONSZSXSW-UHNVWZDZSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of PNP in human Jurkat cells using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.22, ALogP -1.78, HBA 8, HBD 5, PSA 187.66, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: VZOHGLKGQFRDHD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 554.62, ALogP 4.56, HBA 7, HBD 2, PSA 141.52, QED 0.41
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR assessed as stimulation of [86Rb+] efflux after 2 mins by cell-based liquid scintillation counting
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: KRDHDDNWMDQZBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.73, ALogP 3.44, HBA 4, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)n1
InChIKey: HMAOALRIGFSFDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.18, ALogP 4.09, HBA 4, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-c2nnc(N)nc2-c2ccccc2)c1
InChIKey: UDTRKUCMSDMFIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Assay: All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes prepared from HEK293 cells transiently transfected with human adenosine A2a receptor or 10 μg of membranes prepared from CHO cells stably transfected with human adenosine A1 receptor. Membranes were incubated in 50 mM Tris-HCl (HEK293-hA2a; pH 7.4) or 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2 (CHO-hA1; pH 7.4) in the presence of varying concentrations of test compound and 1 nM [3H]ZM241385 (HEK293-hA2a) or [3H]DPCPX (CHO-hA1) at 25° C. for 1 h. The assay was then terminated by rapid filtration onto GF/B grade Unifilter plates using a TomTec cell harvester, followed by 5×0.5 ml washes with double distilled H2O. Nonspecific binding was defined in the presence of 1 μM CGS15943 (HEK293-hA2a) or 1 μM DPCPX (CHO-hA1). Bound radioactivity was determined by liquid scintillation counting (Trilux Microbeta® Counter) and inhibition curves were analysed using a four-parameter logistic equation.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.34, ALogP 3.4, HBA 4, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1
InChIKey: ZHUZHTHIEMXLRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 298.73, ALogP 3.15, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)c1O
InChIKey: DSCUJHKNOYFIAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 292.34, ALogP 3.11, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1
InChIKey: SORFNYWLKDSNNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 277.33, ALogP 2.8, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIKey: NEYZTILMBRSITP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2cc(F)cc(F)c2)cc(C)n1
InChIKey: ZEBNSCYTUBSYES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 313.31, ALogP 3.08, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2cccc(F)c2)cc(C)n1
InChIKey: LYVNVEJCGRVTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: NDFNRBWLVZWETQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 331.3, ALogP 3.51, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: GIFJFWNMMFGQLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor by surface plasmon resonance
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.29, ALogP 3.65, HBA 5, HBD 1, PSA 77.58, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: QZWJAYDEUOWPGW-NTCAYCPXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in HEK293 cells expressing glosensor cAMP biosensor assessed as inhibition of NECA-induced increase of intracellular cAMP level after 5 hrs
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 1083
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: YCUUXSHUOIOSFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor in HEK293 cells expressing glosensor cAMP biosensor assessed as inhibition of NECA-induced increase of intracellular cAMP level after 5 hrs
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 1056.96
Compound (SMILES): CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: GCNDDOJRCKHYLZ-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiotensin1 product after 2 hrs by competive radioimmunoassay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1
InChIKey: LGZMQYLGIALXSF-VHSZZVNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiotensin1 product after 2 hrs by competive radioimmunoassay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 512.11, ALogP 5.2, HBA 4, HBD 3, PSA 87.82, QED 0.36
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: AJSHPFXXSLQSKN-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor by calcium mobilization assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.54, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIKey: OHFJWWZZUQRDMV-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.03, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIKey: GTXSZCCMMWMXRE-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1Cl)C(=O)O
InChIKey: MHHDFEHWWHJRAM-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: PWJRHDWZFQSMEK-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1012.6
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(Cl)cc1Cl
InChIKey: LNTUICABIFIINZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): Cc1ccccc1-c1c(=O)ncn2nc(Sc3ccccc3)ccc12
InChIKey: PLQBEXUPQCNORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 345.43, ALogP 4.22, HBA 5, HBD 0, PSA 47.26, QED 0.56
Compound (SMILES): COc1ccccc1-c1c(=O)ncn2nc(Sc3ccccc3)ccc12
InChIKey: QDEUPOJLZLICQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.43, ALogP 3.92, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1C(F)(F)F
InChIKey: RKPHLWYHKVXHAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.4, ALogP 4.93, HBA 5, HBD 0, PSA 47.26, QED 0.49
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1Cl
InChIKey: VWMWTZJDARCZMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.85, ALogP 4.56, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIKey: PTSBLEVOZNXZRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.39, ALogP 4.05, HBA 5, HBD 0, PSA 47.26, QED 0.56
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2
InChIKey: UPSHGSHERZLKSV-BJWYYQGGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor by calcium mobilization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
InChIKey: GPPJWWMREQHLQT-BHQIMSFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): COc1ccc(-c2c(=O)ncn3nc(Sc4ccccc4)ccc23)cc1
InChIKey: YYQVWVIXANHAAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.43, ALogP 3.92, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(Cl)c(Cl)c1
InChIKey: AGQUYTBMSDTCRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(F)cccc1C(F)(F)F
InChIKey: XMBLHMXQDVBZKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.39, ALogP 5.07, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(F)cccc1F
InChIKey: AICUJWQOAAPVKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.38, ALogP 4.19, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CCc1ccccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: QDMADPOVSXTYKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.34, ALogP 5.78, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: SCGVVJKHPNMMJC-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in african green monkey COS1 cells after 1 day by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.98, ALogP 5.22, HBA 7, HBD 1, PSA 103.82, QED 0.27
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ZWKOTPCHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: ZABQVUZXDYHZPO-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 0.93, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: IQIYWEWUYQHYOE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.94, HBA 4, HBD 1, PSA 82.43, QED 0.89
Compound (SMILES): CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: XCXDAEWFUWZUBU-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 0.66, HBA 3, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCC
InChIKey: NYZFADNSXWSJDZ-PPEFQKSUSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of aCDase in Moh.pAS AcCer10X cells using RBM14C12 as substrate after 1 hr by HPLC-FD analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 427.74, ALogP 7.38, HBA 3, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: OWIYYKSTVQMPLM-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.35, ALogP 2.49, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1
InChIKey: OINUBRUVZASSAQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 321.31, ALogP 3.81, HBA 5, HBD 1, PSA 55.11, QED 0.78