lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1C1CCNC1)NCC(O)CN1CCc2ccccc2C1
InChIKey: CBBXJLGNZOFOSD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 1.68, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: ODCMWWDABKLZEQ-AREMUKBSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 469.59, ALogP 4.41, HBA 6, HBD 1, PSA 59.75, QED 0.39
Compound (SMILES): COC(=O)c1cncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: FMDFYWYHZCAZRF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 3.33, HBA 6, HBD 1, PSA 71.89, QED 0.59
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(-c2ccccn2)cc1
InChIKey: XUYADUJNHAMDAK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): OC(COc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1
InChIKey: FLMRMYVIIGZJSM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 380.53, ALogP 3.52, HBA 4, HBD 2, PSA 44.73, QED 0.74
Compound (SMILES): C[C@@H]1[C@H](c2cc(F)cc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F
InChIKey: FJQKIFRGRSGWHP-MLOGSMKWSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HEK293 cell membranes incubated for 3 hrs by scintillation counting method
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 628.53, ALogP 3.82, HBA 6, HBD 2, PSA 128.08, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1CC[C@H](Oc2ncnc3[nH]c(-c4cccc5ccccc45)nc23)C1
InChIKey: KVFDWIYTEKHZET-ZFWWWQNUSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.5, ALogP 2.94, HBA 7, HBD 2, PSA 133.08, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: OEJGYJYKQUJCIQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 437.56, ALogP 3.56, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CCOc1ccccc1CNC(=O)c1nn2c(C)ncc2s1
InChIKey: BYWBSIVRCSZNJP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubated for 20 mins followed by tracer addition and incubated in dark for 60 mins by FRET-based Lanthascreen assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.39, ALogP 2.43, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)N(CC2CCC2)CCc2cccc(c2)C(Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIKey: XNFYMTSBDIECEG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 670.81, ALogP 5.89, HBA 7, HBD 3, PSA 137.73, QED 0.23
Compound (SMILES): Cc1cccc2cc(C(C)Nc3nc(O)ncc3N)n(-c3ccccc3)c(=O)c12
InChIKey: BRHIZWRBMMHJEG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.55, HBA 7, HBD 3, PSA 106.06, QED 0.49
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIKey: HAFZISDFDQWRER-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.57, ALogP 1.58, HBA 5, HBD 2, PSA 59.05, QED 0.71
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCNC2)c1
InChIKey: JWBNXSZFEXSHFG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 379.5, ALogP 1.91, HBA 4, HBD 3, PSA 64.6, QED 0.72
Compound (SMILES): OC(COc1cccc(-c2cc(C(F)(F)F)ccc2Cl)c1)CN1CCc2ccccc2C1
InChIKey: KGYMXUYYAMJHKB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 461.91, ALogP 5.82, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCN(c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)C1CCOCC1
InChIKey: RFZKJYGESZJFLV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 437.58, ALogP 2.84, HBA 5, HBD 2, PSA 65.04, QED 0.66
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3ccc4ccccc43)ncn2)nc1
InChIKey: JCMNYBKEMOQWKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.45, ALogP 3.5, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIKey: NOBHHRCPTNCWLH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 1.56, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2ccccc2n1
InChIKey: NJKQOFYYUWSENG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.89, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(/C=C3/SC(=O)NC3=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: WAGYRMSBBWWMBX-RGVLZGJSSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 523.58, ALogP 3.7, HBA 10, HBD 2, PSA 137.79, QED 0.34
Compound (SMILES): CC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12
InChIKey: KTDZPAIGLXXSHT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 424.46, ALogP 3.27, HBA 8, HBD 1, PSA 108.69, QED 0.44
Compound (SMILES): Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: PNOIRPBZBNYURC-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.53, ALogP 3.47, HBA 6, HBD 2, PSA 66.21, QED 0.51
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccncc2)c1
InChIKey: CRKXZCMPAJDZJY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCCC3)nc2c1
InChIKey: DXTSVDRTSAEVPU-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.59, ALogP 6.32, HBA 5, HBD 2, PSA 70.15, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O
InChIKey: JGYBKEQGRURMHQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.55, ALogP 5.49, HBA 7, HBD 2, PSA 98.96, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(Cl)ncc3Br)CC2)cc1
InChIKey: QXQAMYSUXHQLHV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BRC/ABL1 (unknown origin) after 40 mins by ADP-Glo assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 431.74, ALogP 2.71, HBA 5, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of recombinant human AMPK alpha1/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CCOCC2)ccn1
InChIKey: SAQUBIMQMKDIDZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.52, ALogP 1.82, HBA 6, HBD 3, PSA 86.72, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1
InChIKey: GCUPJHFTHICOMX-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 0.1, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): CN(C(=O)c1cncn1C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIKey: YARDYKVGUJOKTK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 2.49, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): CCn1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: GNXOMEGQZKOXMN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 426.48, ALogP 3.47, HBA 8, HBD 2, PSA 111.85, QED 0.46
Compound (SMILES): Cn1ncc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: YVSLHTOCFAZCFW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 414.51, ALogP 3.43, HBA 6, HBD 1, PSA 63.41, QED 0.52
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O
InChIKey: GKZNYYOAUDYHPO-OVBCXQRJSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.95, ALogP 0.97, HBA 9, HBD 5, PSA 159.69, QED 0.4
Compound (SMILES): CNC(=O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: CXMNHDRTFZMUBC-QXONSOMPSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.94, ALogP 4.64, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VWXZFKLRPYZFKA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.41, ALogP 5.1, HBA 3, HBD 3, PSA 77.59, QED 0.41
Compound (SMILES): CN1CCC(n2ncc3ccc(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cc32)CC1
InChIKey: NVHDTCSUVANCLV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.61, ALogP 2.22, HBA 7, HBD 2, PSA 82.86, QED 0.52
Compound (SMILES): O=C1CN(c2cccc3cccnc23)CCN1CC(O)CN1CCc2ccccc2C1
InChIKey: JBBUNYHTLRNBRT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 416.53, ALogP 2.3, HBA 5, HBD 1, PSA 59.91, QED 0.69
Compound (SMILES): CN1CCCCC1COCC(O)CN1CCc2ccccc2C1
InChIKey: ZAGNHSUWFWPRND-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 318.46, ALogP 1.91, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: BRONKUGBNARHTA-UIOOFZCWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 608.72, ALogP 2.4, HBA 6, HBD 6, PSA 194.78, QED 0.1
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12
InChIKey: RHWVKZPITKBHLD-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.89, ALogP 4.29, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): OC(COc1cccc(-c2ccncc2F)c1)CN1CCc2ccccc2C1
InChIKey: UAINLUCLAWHZPC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 3.69, HBA 4, HBD 1, PSA 45.59, QED 0.71
Compound (SMILES): N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BLLLAUHTNAVSQR-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): O=C1COc2ccccc2N1CC(O)CN1CCc2ccccc2C1
InChIKey: MKPJKVGPXKISSC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 1.83, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(C(=O)NCCN5CCOCC5)cc4[nH]3)n[nH]c2c1
InChIKey: WDVBJZQUGLWUGR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 512.57, ALogP 3.55, HBA 7, HBD 4, PSA 128.39, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIKey: HCRYIGPVUKXHRN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.52, ALogP 1, HBA 6, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of recombinant human AMPK alpha1/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12
InChIKey: RHWVKZPITKBHLD-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.89, ALogP 4.29, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1CCCC#N
InChIKey: PPTFZCCTFLOXTB-DIBXZPPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.56, ALogP 4.99, HBA 7, HBD 1, PSA 92.3, QED 0.46
Compound (SMILES): CC(C)Cn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
InChIKey: MUDJRBBVZYKCDR-XHPQRKPJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.58, ALogP 5.34, HBA 6, HBD 1, PSA 68.51, QED 0.6
Compound (SMILES): CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIKey: KNTSUQBWFBADDQ-OUDLUEHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 500.59, ALogP 4.86, HBA 7, HBD 1, PSA 77.74, QED 0.59
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)=O
InChIKey: VPIYHYPZGISMSN-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.51, ALogP 4.23, HBA 6, HBD 1, PSA 85.58, QED 0.66
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1CC1CCC1
InChIKey: BBBWUKSODWFLHK-ANYBSYGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.58, ALogP 5.37, HBA 5, HBD 1, PSA 60.55, QED 0.59
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1CCC(F)(F)F
InChIKey: QHJLVPVOHVMMBQ-YKQZZPSBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 508.51, ALogP 5.52, HBA 5, HBD 1, PSA 60.55, QED 0.43
Compound (SMILES): CCCCn1ccc(C(C)(C)C)c/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
InChIKey: TTXKQZFMDIOBQP-XHLNEMQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 465.56, ALogP 6.03, HBA 4, HBD 1, PSA 55.62, QED 0.53
Compound (SMILES): COCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
InChIKey: VATLOBXNWXSBLZ-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 474.55, ALogP 4.33, HBA 7, HBD 1, PSA 77.74, QED 0.63
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)C)cc(C(C)(C)C)n1C
InChIKey: WRLBEGQDNOJOKV-NHFJDJAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.54, ALogP 4.98, HBA 5, HBD 1, PSA 60.55, QED 0.6
Compound (SMILES): CCCCn1cc(C(C)(C)C)cc/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
InChIKey: BXFSLJYJAZAYCW-XHLNEMQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 465.56, ALogP 6.03, HBA 4, HBD 1, PSA 55.62, QED 0.53
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C#N)ccc2ONC(C)(C)C)n1C[C@H]1CCCO1
InChIKey: FWDQTDIWDAUJBB-OPHHNMHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.59, ALogP 3.6, HBA 7, HBD 1, PSA 93.57, QED 0.7
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(Cl)ccc1ONC(C)(C)C
InChIKey: BFCJIVGCIGFSDG-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.03, ALogP 5.12, HBA 6, HBD 1, PSA 68.51, QED 0.64
Compound (SMILES): CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1CC1CC1
InChIKey: XPSAJEDWKBAQCP-XHPQRKPJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.56, ALogP 5.09, HBA 6, HBD 1, PSA 68.51, QED 0.62
Compound (SMILES): CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1CCCC(F)(F)F
InChIKey: QJWARKVJQSRXRY-MIXAMLLLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 526.55, ALogP 6.03, HBA 6, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1CC1CCC1
InChIKey: GJRQTGAGPFMJIR-OOAXWGSJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 484.59, ALogP 5.48, HBA 6, HBD 1, PSA 68.51, QED 0.57
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\N)C(C)(C)C
InChIKey: RYRUERXXNLSIDW-RRAHZORUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.6, ALogP 5.5, HBA 6, HBD 1, PSA 94.86, QED 0.32
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ON=C(C)C
InChIKey: SCEQUVAXNFUOEU-PLRJNAJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 456.53, ALogP 5.58, HBA 6, HBD 0, PSA 68.84, QED 0.42