lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIKey: RFYGTPHLVAOIDY-OFVILXPXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.95, ALogP 5.32, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): CCC(Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PQGSGRHMFZFYPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIKey: DLQYCUAUNGADOX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.4, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: PTLKLRUAHYFNGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 365.43, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CCc1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: NFBAXQMDZSEUMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.46, ALogP 3.44, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CC(C)c1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: DCEKQJJHTPZBRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.49, ALogP 4, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1
InChIKey: CAUCBHGCKXUWGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 448.29, ALogP 3.77, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(N/N=C1\C(=O)N(CCC2CCCCC2)c2ccccc21)c1ccccc1
InChIKey: BUNAXLWTUFPOJI-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.47, ALogP 4.14, HBA 3, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): C[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: UEBUEWAMMXNGMS-LLVKDONJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylated apo-enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.3, ALogP 4.76, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: BJULBAQIZYUYFI-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.29, ALogP 4.9, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): OC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: FXSOVNSBVDXYOV-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.83, ALogP 3.76, HBA 6, HBD 4, PSA 98.75, QED 0.49
Compound (SMILES): O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: QXFHDZXCDGQHJF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.47, ALogP 3.23, HBA 6, HBD 4, PSA 150.54, QED 0.32
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: JEYYWGCOZYHPDV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.64, ALogP 2.54, HBA 6, HBD 4, PSA 150.54, QED 0.34
Compound (SMILES): O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WYYQITAYQRQOJA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.5, ALogP 3.62, HBA 6, HBD 4, PSA 150.54, QED 0.29
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: AZJGRTIUYUMPSR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.67, ALogP 2.93, HBA 6, HBD 4, PSA 150.54, QED 0.31
Compound (SMILES): Cl.NCc1nnc(O)o1
InChIKey: YXRVNWLUNSADLS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30191
Assay: Agonist activity at rat recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells assessed as normalization of GABA-induced current by whole cell patch-clamp technique
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 115.09, ALogP -0.77, HBA 5, HBD 2, PSA 85.17, QED 0.5
Compound (SMILES): Cl.Sc1nnc(C2CCNCC2)o1
InChIKey: YAQXDVAWINSXFW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat wild type GABAA alpha-1-beta-2 receptor expressed in Xenopus laevis oocytes as inhibition of GABA-induced current at -60 mV by Two-Electrode voltage clamp method in presence of picrotoxinin
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 185.25, ALogP 0.83, HBA 5, HBD 2, PSA 50.95, QED 0.64
Compound (SMILES): COc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: HELINHYFLXXSFF-OFVILXPXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: POWWGVCHYWFULU-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.94, ALogP 4.59, HBA 5, HBD 4, PSA 104.81, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: VYGMEGYBTCBOAW-NVQXNPDNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.98, ALogP 4.97, HBA 5, HBD 4, PSA 107.89, QED 0.35
Compound (SMILES): CCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: OVMRHLQXMDOJKN-HOFKKMOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 495.02, ALogP 5.83, HBA 5, HBD 4, PSA 90.82, QED 0.28
Compound (SMILES): CCC(Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)O
InChIKey: HPISAFBFGZOPOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2F)c1)C(=O)O
InChIKey: KSIQZOUSAASEIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCC(Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
InChIKey: OXCSNXHRBNHNAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: KLLSOFGMNWHHBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 399.88, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Cc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1C
InChIKey: LWHWFUUDKRUCSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.46, ALogP 3.49, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: NYSSYBPYKWNMSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.51, ALogP 4.17, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4ccc(F)c(F)c4)CC3)cc2N1
InChIKey: NKFWROJJURUAPW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 387.39, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: DCCIGIWSKGVZNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 379.46, ALogP 3.49, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCN3CCCCC3)cc1)C2
InChIKey: NNFMNRKTANCLFF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 5114 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.5, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: ZGQHMZCITJHYOW-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.43, ALogP 3.75, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)Cc2ccccc2)c2ccccc21
InChIKey: RICFMQAIDXCJIT-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.46, ALogP 3.68, HBA 3, HBD 1, PSA 61.77, QED 0.57
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: UFOMWFCKTPMQMU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.53, ALogP 4.01, HBA 6, HBD 4, PSA 150.54, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: ROAGQPAWIYOWGC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.69, ALogP 3.32, HBA 6, HBD 4, PSA 150.54, QED 0.29
Compound (SMILES): O=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: OJSHRJMPZHUZLM-OWOJBTEDSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.46, ALogP 3.01, HBA 6, HBD 4, PSA 150.54, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCC/C=C/CCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: KGWAMTZINDIVNR-ONEGZZNKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.62, ALogP 2.32, HBA 6, HBD 4, PSA 150.54, QED 0.29
Compound (SMILES): O=C(O)c1cc(NC2CCCCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: VEUGQXGAUFVVAZ-YZNIXAGQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 535.08, ALogP 6.76, HBA 5, HBD 4, PSA 90.82, QED 0.24
Compound (SMILES): O=C(O)c1cc(NC2CCOCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
InChIKey: UXGWTBPSWVNFHK-SVEHJYQDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.06, ALogP 5.6, HBA 6, HBD 4, PSA 100.05, QED 0.28
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c1
InChIKey: SGNIWEMHCOMKKT-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.92, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1C(=O)O
InChIKey: QGMDIZKABCYUIG-RDPSFJRHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CCC(Cc1cc(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(OC)cc1F)C(=O)O
InChIKey: ZYTAJJSXWKDKGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KGCCMHIRXXLQQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 507.65, ALogP 6.28, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FKIJWNBDEWMSDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.67, ALogP 6.67, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2N1
InChIKey: XRDCHURHOUDZOR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.39, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2N1
InChIKey: YDSQPCYZGZKQPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.38, ALogP 3.29, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCN3CCCC3)cc1)C2
InChIKey: UYIRKPPZRWSXCE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 30450 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CCN(CC)CCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BWXHMXHAOOBDRJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 383.49, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCN(C)CCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: XOYDABHRJOIFTH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 22030 nM (pChEMBL 4.659999847412109)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CCN3CCCCC3)c1)C2
InChIKey: LQZZQJSTSUZBLN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 7002 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.5, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CCN3CCCC3)c1)C2
InChIKey: SOPKXXQZXSSFOJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 381.47, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIKey: VJDZAFANKNWYHT-XDHOZWIPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-layer chromatographic analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.4, ALogP 5.91, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccccc21
InChIKey: AATLEGKAWRGXIO-SILNSSARSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 345.44, ALogP 3.84, HBA 4, HBD 1, PSA 71, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: DWZMVZLKMIUGLW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.61, ALogP 1.76, HBA 6, HBD 4, PSA 150.54, QED 0.32
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)CC1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: FKRQOYKCADMQPU-WKILWMFISA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.51, ALogP 3.48, HBA 6, HBD 4, PSA 150.54, QED 0.38
Compound (SMILES): S=c1[nH]nc(C2CCCCC2)o1
InChIKey: ONBUSMDUKULCRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 184.26, ALogP 2.78, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)c1
InChIKey: NLRNLTPNVGUFQX-REWPJTCUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 3.75, HBA 5, HBD 3, PSA 91.68, QED 0.56
Compound (SMILES): O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)c1
InChIKey: MNUKAUHYDBVOLU-UGKGYDQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 438.91, ALogP 4.41, HBA 5, HBD 3, PSA 91.68, QED 0.47
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O
InChIKey: MVBZNYMDBPDLIU-AVRDEDQJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 468.94, ALogP 4.41, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc(C(=O)O)c1
InChIKey: OJTZAWYDEHUNFU-RDPSFJRHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.98, ALogP 4.47, HBA 6, HBD 3, PSA 94.92, QED 0.41
Compound (SMILES): CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: PPXZIVISQNAYKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 525.64, ALogP 6.41, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCOc1cc(F)c(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-CFVCEQMKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCN(CC)CCc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GTHADGNMHQWIIK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.49, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCN(C)CCc1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: YHTDPEGAUNUSLR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 8645 nM (pChEMBL 5.059999942779541)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCN3CCCCC3)cc1)C2
InChIKey: VYOLQJFUGVWASV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.53, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCN3CCCC3)cc1)C2
InChIKey: GFQPQOGWRUVRIY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.5, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCN(CC)CCCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: AUHYRWVVNSBAQV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 3986 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.52, ALogP 4.16, HBA 5, HBD 0, PSA 48, QED 0.6
Compound (SMILES): C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
InChIKey: LTQYSJKGRPGMPO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 176.18, ALogP 0.08, HBA 4, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccc(OC)cc2)c2ccccc21
InChIKey: FNWZHCYZGLGCAJ-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.46, ALogP 3.76, HBA 4, HBD 1, PSA 71, QED 0.56
Compound (SMILES): O=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: CPVYVKZUXUSZBO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.46, ALogP 3.37, HBA 6, HBD 4, PSA 150.54, QED 0.33
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)cc2)c1
InChIKey: IOMUQUARDGBTGZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.63, ALogP 2.68, HBA 6, HBD 4, PSA 150.54, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCc2cccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)c2)c1
InChIKey: HMOSELCPPORRCC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.63, ALogP 2.68, HBA 6, HBD 4, PSA 150.54, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccccc2Cl)CC3)cc1
InChIKey: LDKXAYQJQSAEFI-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: LZIMXYHEOIMQGS-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIKey: FKGSYMRBSGQPKT-DQEYMECFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.54, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): N#Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIKey: WCMLBMLEOODWJM-DQEYMECFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 4.1, HBA 4, HBD 3, PSA 93.35, QED 0.57
Compound (SMILES): CCCOc1cc(F)c(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-GRPJKQKISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)on1
InChIKey: NJIAVYZSWKBLQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 295.29, ALogP 3.62, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)on1
InChIKey: GBRSPKXOFRTAHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.17, ALogP 1.95, HBA 5, HBD 1, PSA 106.47, QED 0.64
Compound (SMILES): O=C(NO)c1cc(-c2cccc(OCc3ccccc3)c2)on1
InChIKey: IUVPGVNJUUOQGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 3.04, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCCN3CCCC3)cc1)C2
InChIKey: OMLYPOPMLOPEPH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 409.53, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): CCN(CC)CCCCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: UHACBQYGMQICPT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 3256 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.54, ALogP 4.55, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CN3CCCCC3)cc1)C2
InChIKey: CWCQVROJVMGZID-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 1663 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.48, ALogP 3.56, HBA 6, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CN3CCCC3)cc1)C2
InChIKey: OFFNATWHYOYIBE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 395.46, ALogP 3.17, HBA 6, HBD 0, PSA 65.07, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: UWHDLFQSPVEAQV-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 321.38, ALogP 2.97, HBA 3, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: PCHOEXVGYICASA-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.41, ALogP 3.36, HBA 3, HBD 1, PSA 61.77, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)c(OCC(=O)O)c1.Cl
InChIKey: SBVMJTVNVFQKPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by Dixon-plot method
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 547.61, ALogP 1.73, HBA 8, HBD 5, PSA 196.94, QED 0.18
Compound (SMILES): CC(=N)N1CCC(c2ccc(NC(=O)CN(Cc3cccc(OCC(=O)O)c3)c3cccc(C(=N)N)c3)cc2)CC1
InChIKey: DAQDVPPDQOVTPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by Dixon-plot method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 556.67, ALogP 4.26, HBA 6, HBD 5, PSA 155.83, QED 0.17
Compound (SMILES): CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: NRKZYPGMNRQDCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by Dixon-plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 2.32, HBA 4, HBD 4, PSA 116.27, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCSCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: KTSKTUPBXNMISE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.65, ALogP 1.71, HBA 7, HBD 4, PSA 150.54, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCOCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: BZVHQWPTWSGINK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.58, ALogP 1, HBA 7, HBD 4, PSA 159.77, QED 0.36
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccncc2)cc1
InChIKey: NMGNSIMSXTWPBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/GST-cyclin A expressed in Sf9 cells assessed as histone phosphorylation
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 355.44, ALogP 4.54, HBA 2, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIKey: NMTYYCKPWNJZSQ-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.48, ALogP 5.25, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)c(Cl)c2)CC3)cc1
InChIKey: PIXXDHMQSKQXSX-URXFXBBRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.37, ALogP 5.54, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)cc1
InChIKey: MEEVTPQSLOSEEA-GOTSBHOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.47, ALogP 3.63, HBA 4, HBD 3, PSA 82.45, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1
InChIKey: GPISTKPIQBYKBI-VXKWHMMOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.91, ALogP 4.28, HBA 4, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: PTKLUWQABAPTOX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)no1
InChIKey: FBILGIRWJPGCSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 3.62, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)[nH]n1
InChIKey: VRGJLAQKUUOLIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.35, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: YTCUAJQXEKPQMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.18, ALogP 1.68, HBA 4, HBD 2, PSA 109.12, QED 0.62
Compound (SMILES): COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: KXCFNKMJVAQREM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.77, HBA 5, HBD 1, PSA 98.12, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)ns1
InChIKey: KRGFKHSVKOXQLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 4.09, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(O)c1csnc1-c1cccc(OCc2ccccc2)c1
InChIKey: SROYBIVFJQQXIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 4.09, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)NC(=O)C(CCO)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIKey: OSJROQUTACPGAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 449.43, ALogP 3.04, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIKey: ZAXIHIPNQZPMAW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 363.47, ALogP 3.31, HBA 5, HBD 2, PSA 90.7, QED 0.79
Compound (SMILES): CN(CC1CCCCC1)c1nc(C#N)ncc1C(=O)NCCc1ccccc1
InChIKey: UXDKVFLANDNUJE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.49, ALogP 3.34, HBA 5, HBD 1, PSA 81.91, QED 0.8
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(OCC2CCCCC2)n1
InChIKey: RQFQNQBNKTWWPR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.45, ALogP 3.28, HBA 5, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): CCN(CC)CC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MAAACXQOEUETFU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.47, ALogP 3.41, HBA 6, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): CCN(C)CC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: WPQCAAPNEHULBQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.44, ALogP 3.02, HBA 6, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CCN3CCCCC3)cc1)C2
InChIKey: MATSOBDAASYNOA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.51, ALogP 3.95, HBA 6, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CCN3CCCC3)cc1)C2
InChIKey: INFNWACZAPRBOO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuchE in rat serum by Ellman's method
Measurement: IC50 = 6039 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.48, ALogP 3.56, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): c1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AWZYHJQWJWUOHS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(N/N=C1\C(=O)N(CC2CCCCC2)c2ccccc21)c1ccccc1
InChIKey: HTPDZRIIOLCPPS-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 361.45, ALogP 3.75, HBA 3, HBD 1, PSA 61.77, QED 0.84
Compound (SMILES): O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1
InChIKey: AKJVDQMMJDIJGQ-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.4, ALogP 3.37, HBA 3, HBD 1, PSA 61.77, QED 0.73
Compound (SMILES): O=C(N/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1
InChIKey: DLJZBXMSHYNPDZ-GFMRDNFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 389.84, ALogP 4.02, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: ILWODHHPEYOWDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by Dixon-plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 1.98, HBA 5, HBD 4, PSA 125.5, QED 0.41
Compound (SMILES): CC(C)c1ccc(CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1
InChIKey: HMBXCGWDHUVNKU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by Dixon-plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 2.62, HBA 3, HBD 3, PSA 96.04, QED 0.53