lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: HQWOOKZKFBMBCD-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 5655 nM (pChEMBL 5.25)
Descriptors: MW 203.29, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1ccccc1)C2
InChIKey: SYNKGZURWSKSDC-DABQJJPHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 2.69, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Clc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: NUQHQIXAXZDZPW-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: CEJARUPLPSANRD-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1ccccc1O[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: MJWXDPDEDHUUJV-JGPRNRPPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Brc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: PICCBNDESXQSTL-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 282.18, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Ic1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: LXIOTZOSBNBEKN-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 329.18, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: XWDJHMXLIXWQGQ-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 221.28, ALogP 2.49, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: PHOVKMVBVOKTKB-DABQJJPHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 217.31, ALogP 2.66, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: WQUWMFJMVPTZHQ-DDFAGTSDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 248.28, ALogP 2.26, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: CIJDXZHBTVURGN-PTEHBNRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 271.28, ALogP 3.37, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: IQNGYWRUWKYNSE-GNXNZQSNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 233.31, ALogP 2.36, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): N#Cc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: OGKOSOTXSHSDIP-DABQJJPHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 228.29, ALogP 2.22, HBA 3, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-IBGZPJMESA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group 5 sPLA2 by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-LJQANCHMSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group 5 sPLA2 by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UEWVQOCQZFYTBW-FQEVSTJZSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group 5 sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.59, ALogP 6.08, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FNYRLIROIIUVKL-QFIPXVFZSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group 5 sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.59, ALogP 5.46, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccn3)cc(N3CCOCC3)n2)c1
InChIKey: KQQKNWZMZNQWRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3cccnc3)cc(N3CCOCC3)n2)c1
InChIKey: IUNMDZQACHPODT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1
InChIKey: GSENLYNCFSMXEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2cc(NCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: IGYXLLPLDTYWEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(NCCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: CXHWACFUYFVHNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(NCCc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: IHJQXAWZJZIBPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIKey: AFMIHLJFMZGXFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccccn3)n2)c1
InChIKey: NTBYWZQSJLIBPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(OCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: JSOCNTWEGGQJPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.4, ALogP 2.66, HBA 7, HBD 1, PSA 80.6, QED 0.75
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 4624 nM (pChEMBL 5.329999923706055)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 8981 nM (pChEMBL 5.050000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of full length human PPARgamma 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 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 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 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 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 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 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 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 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 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 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 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 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 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 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 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 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 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 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 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 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 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 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): Nc1cccc2ccc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)cc12
InChIKey: GBKQNVNYZATRQE-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 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha 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 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 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 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 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha 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 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 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 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 = 218 nM (pChEMBL 6.659999847412109)
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 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 = 412 nM (pChEMBL 6.380000114440918)
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 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 477.53, ALogP 6.12, HBA 4, HBD 0, PSA 30.29, QED 0.34
Compound (SMILES): CC(=O)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIKey: GODCOWOFXDZXGO-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.44, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
InChIKey: BCWJOAVBILROCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human cloned CB2 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 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 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 = 14 nM (pChEMBL 7.849999904632568)
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 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 = 21 nM (pChEMBL 7.679999828338623)
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 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 = 9 nM (pChEMBL 8.050000190734863)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 113 nM (pChEMBL 6.949999809265137)
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 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 = 61 nM (pChEMBL 7.210000038146973)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 14 nM (pChEMBL 7.849999904632568)
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 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 = 8 nM (pChEMBL 8.100000381469727)
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 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 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 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.32, ALogP 5.98, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): N#C[O-].[Na+]
InChIKey: ZVCDLGYNFYZZOK-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay at pH 8.3
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 34.08, ALogP 0.11, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): O=S(=O)([O-])ONOS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: BOPVDICBCJWYHX-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 1030 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(COc3ccc([N+](=O)[O-])cc3)sc2n1
InChIKey: ODPNALZZDLDRKI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 2501 nM (pChEMBL 5.599999904632568)
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), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.37, ALogP 2.66, HBA 6, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): CN(C)c1nc2nc3c(c(N)c2cc1C#N)CCCC3
InChIKey: NIZNCODILBCKNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 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 = 10 nM (pChEMBL 8)
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 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 = 4 nM (pChEMBL 8.399999618530273)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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(CN4CCC(F)CC4)c3)n2)c1
InChIKey: OCAFEKFQVNWWTG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.44, ALogP 4.83, HBA 3, HBD 1, PSA 41.15, QED 0.69
Compound (SMILES): FC1CCN(Cc2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CC1
InChIKey: BWQTUBOCPNZCDY-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.42, ALogP 5.7, HBA 2, HBD 1, PSA 31.92, QED 0.57
Compound (SMILES): CC1CN(Cc2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CCO1
InChIKey: OHDGLYGQXSEPBY-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.43, ALogP 4.98, HBA 3, HBD 1, PSA 41.15, QED 0.67