lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: APJNZPUSSLCYBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 364.45, ALogP 5.12, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): N#Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: BLWLXRQXFINMOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 0, PSA 79.78, QED 0.4
Compound (SMILES): CNC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: VSACPUZGCZYHIG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 3.41, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: XWLDAGUABGJRLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.41, ALogP 3.75, HBA 4, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: MTEGQTVNQNVHIP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 4.25, HBA 4, HBD 0, PSA 60.17, QED 0.51
Compound (SMILES): Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1C
InChIKey: GROGUFGGYGJDAZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.66, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1cccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c1
InChIKey: MAXOZDRPHKQHJD-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 4.05, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(C(F)(F)F)ccn2)o1
InChIKey: WSTXCZKZJBJXQK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.42, ALogP 6.13, HBA 4, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc([N+](=O)[O-])ccn2)o1
InChIKey: OXLLSWJNKVTREA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.42, ALogP 5.02, HBA 6, HBD 0, PSA 99.13, QED 0.21
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)C(F)(F)F)o1
InChIKey: ZXSWBMADQKMLJU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.34, ALogP 4.8, HBA 4, HBD 0, PSA 60.17, QED 0.48
Compound (SMILES): O=Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: RNDDPDFZHYGUHL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.4
Compound (SMILES): Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C)c1
InChIKey: XNQKRHGPWPVZTM-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 354.45, ALogP 4.66, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCc1ccccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YWWBTQCQZFKBMY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.47, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc(-c2nc(C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: RBXZTMZEWIAWOY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.56, ALogP 5.48, HBA 6, HBD 1, PSA 77.88, QED 0.41
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
InChIKey: SXGLOSJUBOLIOB-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.56, ALogP 5.72, HBA 5, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): Nc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: BJJKIYZDDJWPTF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.43, ALogP 4.69, HBA 5, HBD 1, PSA 82.01, QED 0.45
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(F)ccn2)o1
InChIKey: BRIZPUVXNAJYDO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.41, ALogP 5.25, HBA 4, HBD 0, PSA 55.99, QED 0.39
Compound (SMILES): CN1CCN(C(=O)c2cnc(C(=O)CCCCCCc3ccccc3)o2)CC1
InChIKey: QTKKTGIDRZGKQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.49, ALogP 3.44, HBA 5, HBD 0, PSA 66.65, QED 0.49
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)N2CCOCC2)o1
InChIKey: JJBQFKVDMOACJR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.45, ALogP 3.52, HBA 5, HBD 0, PSA 72.64, QED 0.5
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: UJRNVHVWFAPHHZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 436.47, ALogP 6.01, HBA 3, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CCCc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: NBCYDSVKELDZHZ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.48, ALogP 4.86, HBA 4, HBD 1, PSA 79.55, QED 0.58
Compound (SMILES): CCCc1cc(-c2nc(CC)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: WCDXSIMIKBDXKI-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 479.64, ALogP 6.68, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIKey: YVTAAESLMBHKDQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 467.59, ALogP 5.73, HBA 6, HBD 1, PSA 77.88, QED 0.36
Compound (SMILES): COC(=O)c1cccnc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: WETRYXNVVPWMEG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): COC(=O)c1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NKJKMKLILUICDP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)N2CCSCC2)o1
InChIKey: CHAKMANFUKPMIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.52, ALogP 4.24, HBA 5, HBD 0, PSA 63.41, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)N2CCCCC2)o1
InChIKey: FZYNDZPFUPHGRM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.48, ALogP 4.68, HBA 4, HBD 0, PSA 63.41, QED 0.48
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAOGDTFZZMHYHP-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 6.78, HBA 4, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: FUAUMTGROOJWPA-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.36, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CCCc1cc(-c2nc(C(C)(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZTQUDSFSSMPWPD-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 507.7, ALogP 7.41, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): CCCc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: HEGJINSQHTYDEX-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.59, ALogP 7.13, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: QXAMYZXRQXXJJA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: PBGYMEUYJWSKDY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.36, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIKey: GBJNNWLWHPYARC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): CCc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c(OC)c1
InChIKey: RBIDPFUSXWXMEN-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 384.47, ALogP 4.61, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): COc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZYAATVIJDWWNGI-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.43, ALogP 3.92, HBA 5, HBD 1, PSA 88.78, QED 0.66
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: GOJGFAYZIKEGTK-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 507.53, ALogP 6.19, HBA 6, HBD 1, PSA 77.88, QED 0.33
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: IMTYQPIAPDYUAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ncccc2C(=O)O)o1
InChIKey: FDKSOWGEQNEDFL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(I)o1
InChIKey: HBNOBQWWBZOFBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.23, ALogP 4.66, HBA 3, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(Br)o1
InChIKey: DMKFBAZOWIRQSU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.23, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(Cl)o1
InChIKey: QNUCWFLOTJVEJU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.78, ALogP 4.7, HBA 3, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): CCOc1cc(C)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: OKYICBFIEIXCLZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.47, ALogP 4.75, HBA 4, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cncn4)cc3)ccc21
InChIKey: AOZIYHRDHCZRJS-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.62, HBA 6, HBD 1, PSA 86.47, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C
InChIKey: KZAIHPRSXFXXNU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.56, ALogP 5.78, HBA 5, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NTUVMOFSGKYQFZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: SHWZOKMNLUJQPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of recombinant rat FAAH expressed in Escherichia coli assessed as breakdown of [14C]-oleamide by Dixon plot analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(F)o1
InChIKey: KUKHXFUDITXZRG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.32, ALogP 4.19, HBA 3, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): CSc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: SVCGANSSAAPGCJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.43, ALogP 4.77, HBA 4, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(=O)[nH]c(=O)[nH]2)o1
InChIKey: MCKAMZSBTSLCAF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.4, ALogP 3.09, HBA 5, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(-n2ccnn2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YYSCULLHLGWVSS-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.5, ALogP 3.58, HBA 7, HBD 2, PSA 115.57, QED 0.45
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cnnc4)cc3Cl)ccc21
InChIKey: SUBFPLVLQKUFIF-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.89, ALogP 4.27, HBA 6, HBD 1, PSA 86.47, QED 0.51
Compound (SMILES): COc1cc(-c2nc(C)c(C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: ZBFIQWUEGZKBFS-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.59, ALogP 5.79, HBA 6, HBD 1, PSA 77.88, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): NC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: LHTBNQUBJBTNLK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 377.44, ALogP 4.21, HBA 5, HBD 1, PSA 99.08, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2c[nH]c(=O)[nH]c2=O)o1
InChIKey: IISRXOQGPNUEFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.4, ALogP 3.09, HBA 5, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): N#Cc1cnc(C(O)CCCCCCc2ccccc2)o1
InChIKey: FLLORELCCIAQPG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.36, ALogP 3.77, HBA 4, HBD 1, PSA 70.05, QED 0.75
Compound (SMILES): OC(CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIKey: HEVRWRSRNBQEQJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 327.35, ALogP 4.92, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: BRUFULPAONKCPM-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 492.52, ALogP 5.88, HBA 6, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccsc4)cc3)ccc21
InChIKey: YHQDLCWZPPUBLZ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: UCAHPLLNYOIPBO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.44, ALogP 5.59, HBA 4, HBD 0, PSA 66.89, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: HSRNGWUJIIATGJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.43, ALogP 5.63, HBA 5, HBD 0, PSA 86.24, QED 0.2
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: HSSWVCXBDHBFNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 377.44, ALogP 4.21, HBA 5, HBD 1, PSA 99.08, QED 0.42
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)o1
InChIKey: OSRNMMMQPVBPDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 381.43, ALogP 5.1, HBA 6, HBD 0, PSA 82.54, QED 0.28
Compound (SMILES): COC(=O)c1cnc(C(O)CCCCCCc2ccccc2)o1
InChIKey: OMQPWYJZXNIWMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.39, ALogP 3.69, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): NC(=O)c1cnc(C(O)CCCCCCc2ccccc2)o1
InChIKey: QUGFUAWFARQIGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.37, ALogP 3, HBA 4, HBD 2, PSA 89.35, QED 0.7
Compound (SMILES): CN(C)C(=O)c1cnc(C(O)CCCCCCc2ccccc2)o1
InChIKey: DWVMGTCYAABXME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.43, ALogP 3.6, HBA 4, HBD 1, PSA 66.57, QED 0.71
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccoc4)cc3)ccc21
InChIKey: IAMMTNGYAQSZKR-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.45, ALogP 5.3, HBA 4, HBD 1, PSA 68.9, QED 0.5
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc5cc[nH]c5c4)cc3)ccc21
InChIKey: DIEDSCKQKIQIST-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.53, ALogP 6.19, HBA 3, HBD 2, PSA 71.55, QED 0.3
Compound (SMILES): Nc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: MXLYRBIVTQTDKC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.45, ALogP 5.3, HBA 4, HBD 1, PSA 69.12, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: SEBDMKMIOLJEIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.47, ALogP 5.5, HBA 5, HBD 0, PSA 69.4, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)o1
InChIKey: KMDBSYSLINSAAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.4, ALogP 5.01, HBA 5, HBD 1, PSA 93.54, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)s1
InChIKey: FAAKZLWBDFYQAH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.5, ALogP 5.57, HBA 6, HBD 0, PSA 69.4, QED 0.25
Compound (SMILES): O=c1cc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)[nH]c(=O)[nH]1
InChIKey: OBGMHOHWGOKZNW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.42, ALogP 2.94, HBA 5, HBD 3, PSA 111.98, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)n1
InChIKey: XGZJNABEONZYBZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.47, ALogP 4.75, HBA 6, HBD 1, PSA 85.45, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4cccnc4)cc3)ccc21
InChIKey: INUNTZWRDQTYAT-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.48, ALogP 5.1, HBA 4, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): COc1ccncc1-c1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: HVUXJWMRVBQKNL-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.11, HBA 5, HBD 1, PSA 77.88, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: YERKRUARNQUCLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.44, ALogP 5.42, HBA 4, HBD 1, PSA 80.4, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(F)cc2)o1
InChIKey: TYWVRNPNBJLNRH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 5.86, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(C(=O)O)s2)o1
InChIKey: ORFONPQCVWDLCV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.47, ALogP 5.48, HBA 5, HBD 1, PSA 80.4, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)s1
InChIKey: BIKJVTXNEUTMOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.54, ALogP 4.43, HBA 6, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)nc1
InChIKey: QZXVGVWFTKLSNC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 4.75, HBA 6, HBD 1, PSA 85.45, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)n1
InChIKey: WLABLOBUPDZBNJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 4.66, HBA 5, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2cc1NS(C)(=O)=O
InChIKey: HJBJLMWPPHYXGW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.62, ALogP 2.4, HBA 6, HBD 3, PSA 141.33, QED 0.45
Compound (SMILES): O=C(c1nc2cc3[nH]c(=O)oc3cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: SSZRFQWMCGQPQL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 376.42, ALogP 3.09, HBA 4, HBD 2, PSA 94.99, QED 0.57
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIKey: URHNVEKBTOYPNA-OFUUFJSKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.65, ALogP 5.17, HBA 6, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): COc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: NPZMDWHUIIGJNS-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.63, ALogP 6.05, HBA 6, HBD 1, PSA 77.88, QED 0.35
Compound (SMILES): Nc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1
InChIKey: ZWTBZLZNVLIXOQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.43, ALogP 3.85, HBA 2, HBD 2, PSA 62.12, QED 0.72
Compound (SMILES): O=S(=O)(c1cc2ccc(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: HUBHJLIWBSUNSW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 370.47, ALogP 3.52, HBA 3, HBD 2, PSA 73.4, QED 0.74
Compound (SMILES): CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIKey: WMOAALINFRTEGC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 483.59, ALogP 5.57, HBA 7, HBD 1, PSA 87.11, QED 0.34
Compound (SMILES): O=C(c1nc2c([nH]1)c1oc(=O)[nH]c1c1oc(=O)[nH]c21)N1CCC(Cc2ccccc2)CC1
InChIKey: IJYMQTPAPYYNKS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.42, ALogP 2.53, HBA 6, HBD 3, PSA 140.99, QED 0.4
Compound (SMILES): O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: YNLLMIQTRYSAKL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.4, ALogP 3.21, HBA 4, HBD 3, PSA 89.45, QED 0.62
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1ccn2C
InChIKey: IJQXLXIHFZMCIG-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.48, HBA 4, HBD 1, PSA 60.69, QED 0.44
Compound (SMILES): C=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIKey: IRLTZHNVNZCDBC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.25, HBA 3, HBD 2, PSA 71.55, QED 0.36
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): Nc1ccc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: MRAMBSFOGBOXAH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.43, ALogP 3.85, HBA 2, HBD 2, PSA 62.12, QED 0.72
Compound (SMILES): COc1ccc(CC2CCN(C(=O)c3cc4ccc(O)cc4[nH]3)CC2)cc1
InChIKey: WRZWZVCAXXDIPC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.44, ALogP 3.98, HBA 3, HBD 2, PSA 65.56, QED 0.74
Compound (SMILES): COc1ccc(CC2CCCN(C(=O)c3cc4ccc(O)cc4[nH]3)C2)cc1
InChIKey: HWSVQGNWKMDVKH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.45, ALogP 3.98, HBA 3, HBD 2, PSA 65.56, QED 0.74
Compound (SMILES): Cc1cccc(CC2CCN(C(=O)c3nc4cc(O)c(O)cc4[nH]3)CC2)c1
InChIKey: ZHZMEKSMSNYUFP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 365.43, ALogP 3.38, HBA 4, HBD 3, PSA 89.45, QED 0.62
Compound (SMILES): COc1cccc(CC2CCN(C(=O)c3nc4cc(O)c(O)cc4[nH]3)CC2)c1
InChIKey: JFVFBRUZCXQANP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.43, ALogP 3.08, HBA 5, HBD 3, PSA 98.68, QED 0.6
Compound (SMILES): Cc1cc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc2[nH]1
InChIKey: VWRDBVHONGAOAW-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.83, HBA 3, HBD 2, PSA 71.55, QED 0.55
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cc[nH]c4c3)ccc21
InChIKey: CCVHGXZXEPGAEU-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.52, HBA 3, HBD 2, PSA 71.55, QED 0.58
Compound (SMILES): COc1cc(-c2nc3c(s2)CCCO3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: NEKYUSPFTJAEJF-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.6, ALogP 5.5, HBA 7, HBD 1, PSA 87.11, QED 0.37
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: UBZORZBZKNRJFC-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.59, ALogP 6.32, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(CC2CCCCN2C(=O)c2cc3ccc(O)cc3[nH]2)cc1
InChIKey: IWGJPRKQGUYSRA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 364.45, ALogP 4.12, HBA 3, HBD 2, PSA 65.56, QED 0.73
Compound (SMILES): CCCc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: DABDLIFECGXQNC-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 509.67, ALogP 6.9, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)c3nc4cc(O)c(O)cc4[nH]3)CC2)cc1
InChIKey: SVAOEAMMJVHVKK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 367.4, ALogP 2.97, HBA 5, HBD 3, PSA 98.68, QED 0.62
Compound (SMILES): O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: GCTZJYDGWSFXMI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 387.82, ALogP 3.31, HBA 5, HBD 3, PSA 98.68, QED 0.6
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)nc1C
InChIKey: DEVPNPBNEIOOMX-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.57, ALogP 5.67, HBA 6, HBD 1, PSA 85.72, QED 0.31
Compound (SMILES): CCCc1cc(-c2nc(C)c(C(C)=O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: XUJUKBDYMUPHEK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 507.65, ALogP 6.63, HBA 6, HBD 1, PSA 85.72, QED 0.22
Compound (SMILES): COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: GOSXNLFAIVNWCX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.61, ALogP 5.96, HBA 7, HBD 1, PSA 87.11, QED 0.31
Compound (SMILES): CCCc1cc(-c2nc(OCC)c(C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: XFEBTJLTAZGGPY-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 509.67, ALogP 6.82, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Oc2ccc(F)cc2)CC1
InChIKey: UXXCDCCXBFKDNG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.37, ALogP 2.8, HBA 5, HBD 3, PSA 98.68, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2nccs2)nc2c(Cl)cc(Cl)cn12
InChIKey: JOAXNBLXRXDWBN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.36, ALogP 4.96, HBA 5, HBD 0, PSA 50.5, QED 0.55
Compound (SMILES): CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C
InChIKey: VWUBLPRLXIMEGH-LSWMGQQCSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans recombinant GST-RmtA expressed in BL21 cells
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 756.83, ALogP 3.8, HBA 10, HBD 6, PSA 247.35, QED 0.13
Compound (SMILES): O=C(c1cc2c(NCc3ccccc3)cccc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIKey: BYYYCCMZQBSJSQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.56, ALogP 5.87, HBA 2, HBD 2, PSA 48.13, QED 0.41