lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(CCNc2nc(-c3ccc4cc[nH]c4c3)cc(N3CCOCC3)n2)ccn1
InChIKey: WRVBIJFTBIANJZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.51, HBA 6, HBD 2, PSA 78.96, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccccn3)n2)c1
InChIKey: ZWIBVZMVAMHNOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.4, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(N3CCOCC3)nc(NCCc3cccnc3)n2)c1
InChIKey: JMFCKDUDSJLHFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.4, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccncc3)n2)c1
InChIKey: PORIACZPEFTTRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 454.56, ALogP 2.4, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): c1ccc(CCNc2nc(-c3cccc4[nH]ncc34)cc(N3CCOCC3)n2)nc1
InChIKey: UWVHEQXLEZAQLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 2.91, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): c1cncc(CCNc2nc(-c3cccc4[nH]ncc34)cc(N3CCOCC3)n2)c1
InChIKey: GLMZDYGRIBXRAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.47, ALogP 2.91, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): c1cc(-c2cc(N3CCOCC3)nc(NCCc3ccncc3)n2)c2cn[nH]c2c1
InChIKey: NIHCXRYTEPYQNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.47, ALogP 2.91, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): c1ccc(COc2nc(-c3ccc4cc[nH]c4c3)cc(N3CCOCC3)n2)nc1
InChIKey: SPTSPOJMMWVTNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.44, ALogP 3.44, HBA 6, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(N3CCOCC3)nc(OCc3ccccn3)n2)cc1
InChIKey: SNIFFZSHDNLLQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.51, ALogP 2.33, HBA 8, HBD 1, PSA 106.54, QED 0.6
Compound (SMILES): c1ccc(COc2nc(-c3cccc4[nH]ncc34)cc(N3CCOCC3)n2)nc1
InChIKey: YWFIUNNXPYDNPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.43, ALogP 2.83, HBA 7, HBD 1, PSA 89.05, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: NAZAMXVJDAUZNQ-IZZQQSIFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.38, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Brc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: OKLKBYAVPPRKEG-IZZQQSIFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 358.28, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: GYNVBZHVGBAXPA-IZZQQSIFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.83, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: NPRIIPJXYKFSOJ-IZZQQSIFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 297.37, ALogP 4.15, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: QRRQVHBNSBQIBJ-OPVJXMOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2)c1
InChIKey: NRKLSKYRBUUDLU-BJWYYQGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): N#Cc1ccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)c2)cc1
InChIKey: RGCRPWWXLBCYBL-OPVJXMOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1cccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)c2)c1
InChIKey: GSHCBUDNKQJONH-OPVJXMOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1ccccc1-c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: JGPRTHDFGZBWFN-IZZQQSIFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1ccccc1-c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)n1
InChIKey: SCEZKNSHVTVFNV-MUJYYYPQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2C#N)c1
InChIKey: QOSPLNXOHCYGSB-BJWYYQGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.39, ALogP 3.15, HBA 5, HBD 1, PSA 81.73, QED 0.93
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccn2)c1
InChIKey: BFJPAWFOPSWRPQ-ALXJQNPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: Ki = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ncccc2C#N)c1
InChIKey: PQTKLDRCMUNDCS-IZZQQSIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: Ki = 3802 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.39, ALogP 3.15, HBA 5, HBD 1, PSA 81.73, QED 0.93
Compound (SMILES): Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O
InChIKey: JDTVEJCQPMSSOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 6.47, HBA 6, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: OHUXKIXTONEVBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.56, ALogP 4.28, HBA 8, HBD 1, PSA 86.86, QED 0.39
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: WGSPDZRJWDJTFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by TR-FRET assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 304.38, ALogP 4.15, HBA 4, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): O=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: BITKQUYZUVMDIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.31, ALogP 2.78, HBA 4, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IJTANTDZFOCBKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCOC3)c2)n1-c1ccc2ccccc2c1
InChIKey: WTYOGZPSBLDMQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: LCBNUBGZQBBNPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XMMMRYGZMVXRBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 4.13, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: NUEDKDFHLPVYRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.42, ALogP 3.74, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: UCPDQFHGSDFSKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.39, ALogP 3.35, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZRSKGCIFXQCBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.42, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccn3)c2)n1-c1ccc2ccccc2c1
InChIKey: PSUZEBSSYLZYCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3cccnc3)c2)n1-c1ccc2ccccc2c1
InChIKey: XYVNGBDEDFMYEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3nccs3)c2)n1-c1ccc2ccccc2c1
InChIKey: NDINXVZGAZZFMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.44, ALogP 3.98, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): C[C@H](Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: SSWRNLLUXXNMGJ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.48, ALogP 4.95, HBA 5, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1
InChIKey: HCFNWGLCDCAOAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.36, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)C1CC1
InChIKey: LTKLQMAKAFTREX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.4, ALogP 3.12, HBA 5, HBD 2, PSA 92.67, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: WDMFJZXLYDZRPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.43, ALogP 4.03, HBA 5, HBD 2, PSA 92.67, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(F)ccc2c1
InChIKey: PXOJJCCSYAVCPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1ccc2cc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)ccc2c1
InChIKey: IIKSDWUGCLXLNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1
InChIKey: CUTRCHHQYWQMFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.34, ALogP 4.13, HBA 6, HBD 2, PSA 84.83, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(F)c2c1
InChIKey: AQGSJPJSRCAJNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1cccc2ccc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)cc12
InChIKey: GBKQNVNYZATRQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(Cl)c2c1
InChIKey: TTXQZIOMYONUEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.89, ALogP 4.02, HBA 6, HBD 2, PSA 84.83, QED 0.52
Compound (SMILES): O=c1n(CC2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: DXTYYUXUIQZDHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 5.42, HBA 7, HBD 1, PSA 73.97, QED 0.4
Compound (SMILES): O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YZJYYYWPZRYBLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 5.35, HBA 7, HBD 1, PSA 73.97, QED 0.43
Compound (SMILES): O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: JPTYCOMKVYISJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.53, ALogP 3.8, HBA 8, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=c1n(-c2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YPAADIPEHKVUEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.53, ALogP 4.22, HBA 8, HBD 1, PSA 86.86, QED 0.42
Compound (SMILES): O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IOZQORJWOUBHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.58, ALogP 5.44, HBA 7, HBD 1, PSA 77.63, QED 0.35
Compound (SMILES): O=c1n(C2CCNCC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZNDOZPHFIVKNGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.58, ALogP 3.76, HBA 8, HBD 2, PSA 86, QED 0.46
Compound (SMILES): CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIKey: XCLWYSXFGKFXNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.63, ALogP 4.5, HBA 8, HBD 1, PSA 77.21, QED 0.42
Compound (SMILES): O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: SRTMONQYBOXBGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.6, ALogP 5.04, HBA 8, HBD 1, PSA 77.21, QED 0.36
Compound (SMILES): COC(=O)N1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIKey: QKJMPSJTHLLZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.61, ALogP 4.24, HBA 9, HBD 1, PSA 103.51, QED 0.41
Compound (SMILES): CC(C)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIKey: IFSPIITUKXZDJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.49, ALogP 5.65, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(-c2cn(CC3CC3)c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: BIHAWDXODSOWQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.5, ALogP 5.48, HBA 4, HBD 0, PSA 30.29, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(-c2cn(Cc3ccccc3)c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: HPQOEHRUCKPGIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.53, ALogP 6.12, HBA 4, HBD 0, PSA 30.29, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(-c2cn(-c3ccccc3)c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: WHHCOJANQDOSNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.5, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.36
Compound (SMILES): CC(=O)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIKey: GODCOWOFXDZXGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=C(c1ccccc1)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIKey: QHTOQMQRWXVJSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.51, ALogP 5.76, HBA 5, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIKey: VGDMTLADDKVPNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.57, ALogP 5.31, HBA 6, HBD 0, PSA 64.43, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: BCWJOAVBILROCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human cloned CB1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 387.4, ALogP 4.59, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCSCC4)c3)n2)c1
InChIKey: KEQOMVWBHSTLIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.47, ALogP 5.31, HBA 3, HBD 1, PSA 31.92, QED 0.64
Compound (SMILES): CC1CN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)CCO1
InChIKey: KTXPJZIHPQLTIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 4.98, HBA 3, HBD 1, PSA 41.15, QED 0.67
Compound (SMILES): C[C@H]1COCCN1Cc1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1
InChIKey: HWCMNGZGIQKDGG-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.43, ALogP 4.98, HBA 3, HBD 1, PSA 41.15, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: OSRIYOCKYMLBTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 5.75, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): CC1CCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)CC1
InChIKey: SAXGZVXICPFBPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 5.99, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): CC1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1
InChIKey: ZOXNWOKVWNEOQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.46, ALogP 5.99, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): FC1CCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)CC1
InChIKey: MVNYJLQHGCDXQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.42, ALogP 5.7, HBA 2, HBD 1, PSA 31.92, QED 0.57
Compound (SMILES): FC1(F)CCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)CC1
InChIKey: VRPKZOYEHQAUJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.41, ALogP 5.99, HBA 2, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): FC1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1
InChIKey: VURDZIDCCAHGMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.42, ALogP 5.7, HBA 2, HBD 1, PSA 31.92, QED 0.57
Compound (SMILES): FC1(F)CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1
InChIKey: KQJABEBNSVULOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.41, ALogP 5.99, HBA 2, HBD 1, PSA 31.92, QED 0.52
Compound (SMILES): O[C@H]1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1
InChIKey: AJRONSKIPUPVLN-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 4.72, HBA 3, HBD 2, PSA 52.15, QED 0.67
Compound (SMILES): OCC1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1
InChIKey: CDBQSPQLPIPLAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 4.97, HBA 3, HBD 2, PSA 52.15, QED 0.62
Compound (SMILES): Brc1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: PKUXHHDYTRMJIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 398.3, ALogP 4.34, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CC1CN(Cc2cccc(-c3nc(-c4cccc(Cl)c4)c[nH]3)c2)CCO1
InChIKey: FAMCGMZOXGBNMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 367.88, ALogP 4.62, HBA 3, HBD 1, PSA 41.15, QED 0.73
Compound (SMILES): FC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4)c[nH]3)c2)CC1
InChIKey: MTCIULBIXFOUOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.87, ALogP 5.33, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4Cl)c[nH]3)c2)CC1
InChIKey: XIGHDEUVIJYUSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.35, ALogP 6.28, HBA 2, HBD 1, PSA 31.92, QED 0.56
Compound (SMILES): FC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4Cl)c[nH]3)c2)CC1
InChIKey: KFTAKMIHRUBOSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.32, ALogP 5.98, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1
InChIKey: HSMGMFJSVWNDRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.46, ALogP 3.82, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1
InChIKey: WVQFCURTSKGHSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.48, ALogP 4.21, HBA 9, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): N#C[O-].[Na+]
InChIKey: ZVCDLGYNFYZZOK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 43.03, ALogP -0.16, HBA 2, HBD 1, PSA 44.02, QED 0.38
Compound (SMILES): [C-]#N.[Na+]
InChIKey: MNWBNISUBARLIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): [Na+].[SH-]
InChIKey: HYHCSLBZRBJJCH-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 34.08, ALogP 0.11, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): [Na+].[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BAZAXWOYCMUHIX-UHFFFAOYSA-M
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 122.44
Compound (SMILES): O=S(=O)([O-])ONOS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: BOPVDICBCJWYHX-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 209.16, ALogP -1.96, HBA 7, HBD 3, PSA 139.23, QED 0.36
Compound (SMILES): COc1ccc(OCc2nn3c(=O)cc(C)nc3s2)cc1
InChIKey: OOEDMOKWFYRVSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 303.34, ALogP 2.05, HBA 7, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccc(Cl)cc3)sc2n1
InChIKey: GOOXPFGIISGXBF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.76, ALogP 2.69, HBA 6, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccccc3Br)sc2n1
InChIKey: JZKXBIWJIAZNBT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.21, ALogP 2.8, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccccc3C)sc2n1
InChIKey: SYGYNZKBQXEZHX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 287.34, ALogP 2.35, HBA 6, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccccc3Cl)sc2n1
InChIKey: OEWJJPDKISPFDY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 307.76, ALogP 2.69, HBA 6, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccc(Cl)c(C)c3)sc2n1
InChIKey: VIRCFKHDGYKTAH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.79, ALogP 3, HBA 6, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1cccc(OCc2nn3c(=O)cc(C)nc3s2)c1
InChIKey: NRVVYNSLXXXRRM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 287.34, ALogP 2.35, HBA 6, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccc([N+](=O)[O-])cc3)sc2n1
InChIKey: ODPNALZZDLDRKI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 318.31, ALogP 1.95, HBA 8, HBD 0, PSA 99.63, QED 0.54
Compound (SMILES): Cc1ccc(OCc2nn3c(=O)cc(C)nc3s2)c(C)c1
InChIKey: FDBXMPGHWHPJER-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 301.37, ALogP 2.66, HBA 6, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccccc3F)sc2n1
InChIKey: VNVLWOICKRBMDC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 291.31, ALogP 2.18, HBA 6, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1ccc(OCc2nn3c(=O)cc(C)nc3s2)cc1
InChIKey: KKABTGQXHVUDOV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 287.34, ALogP 2.35, HBA 6, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(COc3cccc(Cl)c3)sc2n1
InChIKey: OZNDDAPYNFOFNI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.76, ALogP 2.69, HBA 6, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): Cc1cc(=O)n2nc(COc3cccc(Br)c3)sc2n1
InChIKey: IRUPTZNZPHHAAH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 352.21, ALogP 2.8, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Cc1cc(=O)n2nc(COc3cccc(F)c3)sc2n1
InChIKey: APYCBKQGRVJNGS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.31, ALogP 2.18, HBA 6, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(COc3ccccc3)sc2n1
InChIKey: WWHWOALNTBAMSZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase by spectrophotometry
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 273.32, ALogP 2.04, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CN(C)c1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: NIZNCODILBCKNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 267.34, ALogP 2.03, HBA 5, HBD 1, PSA 78.83, QED 0.85
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1N1CCCC1)CCCC3
InChIKey: RITVMMLBCWXEQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 293.37, ALogP 2.56, HBA 5, HBD 1, PSA 78.83, QED 0.87
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1N1CCCCC1)CCCC3
InChIKey: GAZLRMJAXHIEQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.4, ALogP 2.95, HBA 5, HBD 1, PSA 78.83, QED 0.88
Compound (SMILES): C#CCNc1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: VBYOUHRZXNCQNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.33, ALogP 2.01, HBA 5, HBD 2, PSA 87.62, QED 0.82
Compound (SMILES): CN(C)c1nc2nc3c(c(N)c2c(-c2ccccc2)c1C#N)CCCC3
InChIKey: LKCYVFMFRAVOAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.43, ALogP 3.7, HBA 5, HBD 1, PSA 78.83, QED 0.77
Compound (SMILES): COc1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: PQCQFSDRRXOQKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 254.29, ALogP 1.97, HBA 5, HBD 1, PSA 84.82, QED 0.84
Compound (SMILES): CCOc1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: KHRJTKKBYLOCCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 268.32, ALogP 2.36, HBA 5, HBD 1, PSA 84.82, QED 0.9
Compound (SMILES): COc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C#N)CCCC3
InChIKey: REKIKIBCVHTJKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.39, ALogP 3.64, HBA 5, HBD 1, PSA 84.82, QED 0.78
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1Cl)CCCC3
InChIKey: XJVOLELQFQHFOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.71, ALogP 2.62, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): N#Cc1c(Cl)nc2nc3c(c(N)c2c1-c1ccccc1)CCCC3
InChIKey: BYMWEAGNYQSZHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.81, ALogP 4.28, HBA 4, HBD 1, PSA 75.59, QED 0.67
Compound (SMILES): COc1nc2nc3c(c(N)c2cc1C#N)CN(Cc1ccccc1)CC3
InChIKey: OVZKDPDAXFAGDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.41, ALogP 2.65, HBA 6, HBD 1, PSA 88.06, QED 0.78
Compound (SMILES): FC1CCN(Cc2cccc(-c3nc(-c4ccc(Cl)cc4Cl)c[nH]3)c2)CC1
InChIKey: IPPBEGLUKNRALZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.32, ALogP 5.98, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): COc1ccc(-c2c[nH]c(-c3cccc(CN4CCC(F)(F)CC4)c3)n2)c(F)c1
InChIKey: MKOCWWZXSVIVFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.43, ALogP 5.12, HBA 3, HBD 1, PSA 41.15, QED 0.65
Compound (SMILES): COc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: RTFYVHUBOHLBKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.42, ALogP 3.72, HBA 4, HBD 1, PSA 50.38, QED 0.75
Compound (SMILES): COc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCC(F)(F)CC4)c3)n2)c1
InChIKey: LLCQMLXZDRRZIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.43, ALogP 5.12, HBA 3, HBD 1, PSA 41.15, QED 0.65