lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(F)cc(F)c2)C(=O)O)cc1
InChIKey: YUQWPRIECRMFEG-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.64, ALogP 1.52, HBA 6, HBD 6, PSA 194.78, QED 0.11
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1
InChIKey: HNAJDMYOTDNOBK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 609.52, ALogP 6.57, HBA 6, HBD 2, PSA 92.42, QED 0.25
Compound (SMILES): CN(C)C(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: CGZXMHHOKJUGRT-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 411.5, ALogP 1.3, HBA 5, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): O=C(Nc1cc[nH]n1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIKey: UUNMSKAYVXILBT-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 392.46, ALogP 2.46, HBA 5, HBD 3, PSA 90.48, QED 0.57
Compound (SMILES): Cl.O=c1c(F)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: BWQCRPSZHRGYAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 409.47, ALogP 2.59, HBA 8, HBD 2, PSA 87.97, QED 0.68
Compound (SMILES): Cc1c(F)ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc12
InChIKey: DXBLYXVYURKZIC-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 = 8959 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.93, ALogP 5.06, HBA 6, HBD 2, PSA 83.04, QED 0.39
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C1CC1
InChIKey: XACULFLTNACYQS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.8, ALogP 3.86, HBA 6, HBD 0, PSA 52.19, QED 0.68
Compound (SMILES): CC(c1c(Cl)cccc1Cl)c1nc(C(C)(C)O)cn1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1F
InChIKey: OSCBEESEHIRILI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expressed in baculovirus infected Sf9 cells by scintillation proximity analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 595.5, ALogP 6.4, HBA 6, HBD 2, PSA 92.42, QED 0.26
Compound (SMILES): CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NC[C@H](C)O)c12
InChIKey: MWPHJYBAPLXHKA-ZWNMCFTASA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.38, ALogP 1.5, HBA 5, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(I)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
InChIKey: ONYMPRSMSAYSTL-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 530.28, ALogP 3.64, HBA 7, HBD 1, PSA 91.62, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2[nH]1
InChIKey: NPGNEYKGHPDWDJ-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 569.63, ALogP 4.88, HBA 9, HBD 3, PSA 149.4, QED 0.27
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)c3ccccc3cc12
InChIKey: OXSXPONLGUYBCS-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P12956
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 357.41, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): C/C=C/c1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIKey: ZXUNWLPETOFNAZ-KQEHZQRSSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta/p85alpha coexpressed in baculovirus infected Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.14, HBA 7, HBD 2, PSA 107.31, QED 0.41
Compound (SMILES): CCOCc1cc(O)c(OC)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: CXDAHVCYAZVNRY-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.47, ALogP 5.02, HBA 5, HBD 3, PSA 96.05, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(NCc3cccc4ccccc34)ncn2)C[C@@H]1O
InChIKey: GHNGJQRNVSMYPT-SCTDSRPQSA-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 444.51, ALogP 1.98, HBA 8, HBD 3, PSA 136.66, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(N3CCc4ccccc4C3)ncn2)C[C@@H]1O
InChIKey: LZUWCPYBCCUJFZ-BBWFWOEESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 0.78, HBA 8, HBD 2, PSA 127.87, QED 0.7
Compound (SMILES): CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIKey: PHTSYRPMHQTRAP-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 3.73, HBA 8, HBD 2, PSA 111.85, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(Cl)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1
InChIKey: FBEAGFCSACTTHE-DLFZDVPBSA-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
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 697.21, ALogP 6.08, HBA 9, HBD 3, PSA 156.13, QED 0.18
Compound (SMILES): Cl.O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: YZINWUALFFCGMT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8CFG6
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): COCCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: ARYMNZXRDFPPLP-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 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 5.02, HBA 6, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(F)(F)F)n(-c3ccccc3)c(=O)c12
InChIKey: OKDDHJYTXRGSNE-AWEZNQCLSA-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 439.44, ALogP 4.86, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): CN1CCC(OCC(O)CN2CCc3ccccc3C2)C1
InChIKey: YJAVSLJDOCDUNS-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 290.41, ALogP 1.13, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): Cn1cnc2c1CN(c1cccc(OCC(O)CN3CCc4ccccc4C3)c1)CC2
InChIKey: ZPTFHUZGDICBQV-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 418.54, ALogP 2.78, HBA 6, HBD 1, PSA 53.76, QED 0.67
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccccc4)nc23)[C@H](O)[C@@H]1O
InChIKey: MODBSPLBKYDKQF-OXHZDVMGSA-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 420.45, ALogP -0.24, HBA 9, HBD 5, PSA 176.34, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nn2ccc(C)c2c1=O
InChIKey: RCQJVKYOESGBBQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.42, ALogP 1.87, HBA 9, HBD 1, PSA 108.92, QED 0.51
Compound (SMILES): Cc1nc2c(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)ncnc2[nH]1
InChIKey: XXKWCSYBHGSILL-HNNXBMFYSA-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 410.48, ALogP 4.45, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncnc(N[C@@H]3CCc4ccccc43)n2)[C@H](O)[C@@H]1O
InChIKey: FSYKKLNANVZOPY-BTAUDXDXSA-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 436.49, ALogP -0.29, HBA 10, HBD 5, PSA 172.58, QED 0.39
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Br)cc3)cc2)c2cccc(C)c2n1.O=C(O)C(F)(F)F
InChIKey: XUWCABPAVBKPTG-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 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 476.38, ALogP 5.61, HBA 5, HBD 3, PSA 78.94, QED 0.34
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1
InChIKey: NKHIGOUJQUPPIO-OOSGDVBISA-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 466.52, ALogP -0.66, HBA 11, HBD 5, PSA 181.81, QED 0.33
Compound (SMILES): Cl.O=C(O)C(Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: JNXDGEASTQWTME-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at GP2b/GP3a receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by ADP addition by aggregometric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.61, ALogP 2.63, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIKey: ZJQUMHITCXEISP-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 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.37, ALogP 1.73, HBA 7, HBD 0, PSA 78.87, QED 0.65
Compound (SMILES): OC(COc1cccc(-c2ccccc2C(F)(F)F)c1)CN1CCc2ccccc2C1
InChIKey: BSSPGUCKIZUHTH-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 427.47, ALogP 5.17, HBA 3, HBD 1, PSA 32.7, QED 0.59
Compound (SMILES): OC(COc1cccc(-c2ccc(C(F)(F)F)cc2Cl)c1)CN1CCc2ccccc2C1
InChIKey: FWAOEUNHYZLJPV-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): Cc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2ccccc2c1=O
InChIKey: LEIIHUNEPVQKQZ-QGZVFWFLSA-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 450.5, ALogP 2.8, HBA 8, HBD 2, PSA 111.85, QED 0.41
Compound (SMILES): CC(C(O)COc1cccc(CNC2CCCC2)c1)N1CCc2ccccc2C1
InChIKey: IFVUDZWMZUNHJS-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 394.56, ALogP 3.91, HBA 4, HBD 2, PSA 44.73, QED 0.71
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H]2CCCN2C(=O)[C@H](Nc2cccc(C(N)=O)c2)c2ccc(OC)c(OC)c2)c1
InChIKey: ZGFXBLAVLPKAMU-ABYGYWHVSA-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
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 638.74, ALogP 4.68, HBA 9, HBD 3, PSA 166.36, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nonc45)ccc3o2)cc1)c1cccc2nonc12
InChIKey: VOBKFQRLPJVGGG-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 589.57, ALogP 4.17, HBA 12, HBD 2, PSA 196.21, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)nc12
InChIKey: JJIQBYGSBIHLSR-INIZCTEOSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 340.81, ALogP 3.9, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4Cc5ccccc5C4)c3)cc21
InChIKey: WQQGWPMSSVHIRU-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 = 10001 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4, HBA 5, HBD 1, PSA 50.52, QED 0.53
Compound (SMILES): OC(COc1cccc(-c2ccc3nc[nH]c3c2)c1)CN1CCc2ccccc2C1
InChIKey: YIIZZGTVZSAXRY-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 399.49, ALogP 4.03, HBA 4, HBD 2, PSA 61.38, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(OC)cc5)ccc4o3)cc2)cc1
InChIKey: GJXVVORHVKJGDK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 565.63, ALogP 5.11, HBA 8, HBD 2, PSA 136.83, QED 0.25
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)c3ccccc3cc12
InChIKey: OXSXPONLGUYBCS-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 357.41, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): Cl.O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: YZINWUALFFCGMT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CCc1nn(C)c2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: HRJNEOOMMQNNTJ-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.486 nM (pChEMBL 9.3100004196167)
Descriptors: MW 367.46, ALogP 1.8, HBA 8, HBD 0, PSA 73.37, QED 0.7
Compound (SMILES): COc1ccc2c(n1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: HTQLKDIBCSAMAJ-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 366.43, ALogP 1.9, HBA 8, HBD 0, PSA 77.67, QED 0.7
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3Cc4c(cnn4C)[C@H](C)C3)ncnn12
InChIKey: PRFHFBOZKUMAMM-DGCLKSJQSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 353.43, ALogP 1.79, HBA 8, HBD 0, PSA 73.37, QED 0.7
Compound (SMILES): Cc1nc(C2CCOCC2)c2c(N3CCc4c(c(C(C)C)nn4C)C3)ncnn12
InChIKey: LWTJSNAZZKYABX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 395.51, ALogP 2.75, HBA 8, HBD 0, PSA 73.37, QED 0.68
Compound (SMILES): Cc1nc2c(s1)CN(c1ncnn3c(C)nc([C@H]4CCOC4)c13)CC2
InChIKey: OIJMEJHVROTLNO-LBPRGKRZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.46, ALogP 2.26, HBA 8, HBD 0, PSA 68.44, QED 0.7
Compound (SMILES): COc1cnc2c(c1)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2
InChIKey: HLTOBLLFSBKTLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 390.42, ALogP 3.21, HBA 7, HBD 0, PSA 68.44, QED 0.54
Compound (SMILES): COc1ccc2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2
InChIKey: AQNVNTKGWPBSID-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.617 nM (pChEMBL 9.210000038146973)
Descriptors: MW 366.43, ALogP 1.9, HBA 8, HBD 0, PSA 77.67, QED 0.7
Compound (SMILES): COc1nccc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: KQIINWUTTOWGNK-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 366.43, ALogP 1.9, HBA 8, HBD 0, PSA 77.67, QED 0.7
Compound (SMILES): COc1cnc2c(c1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: NXOHNTGMTMKBCO-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.384 nM (pChEMBL 9.420000076293945)
Descriptors: MW 366.43, ALogP 1.9, HBA 8, HBD 0, PSA 77.67, QED 0.7
Compound (SMILES): CCOc1nc(C)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: KTGGZILBTWZLLO-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 395.47, ALogP 2, HBA 9, HBD 0, PSA 90.56, QED 0.66
Compound (SMILES): COc1nc(C)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: DENXLIZOZSHPTM-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.346 nM (pChEMBL 9.460000038146973)
Descriptors: MW 381.44, ALogP 1.61, HBA 9, HBD 0, PSA 90.56, QED 0.68
Compound (SMILES): Cc1nc(C)c2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2
InChIKey: VEJOFDGHZZSKAA-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 365.44, ALogP 1.91, HBA 8, HBD 0, PSA 81.33, QED 0.69
Compound (SMILES): COc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2
InChIKey: BHPWUIZMHBAQGL-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 407.48, ALogP 2.18, HBA 9, HBD 0, PSA 90.56, QED 0.65
Compound (SMILES): Cc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2
InChIKey: MJPHSEOLHCYUIM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.442 nM (pChEMBL 9.359999656677246)
Descriptors: MW 415.48, ALogP 3.78, HBA 7, HBD 0, PSA 72.1, QED 0.51
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nn(C)c(C5CC5)c4C3)ncnn12
InChIKey: SYRPJHKMGQGRQF-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 379.47, ALogP 2.11, HBA 8, HBD 0, PSA 73.37, QED 0.69
Compound (SMILES): Cc1nc([C@@H]2CCOC2)c2c(N3CCc4ncccc4C3)ncnn12
InChIKey: HKXYKJZEBSIJSE-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 0.758 nM (pChEMBL 9.119999885559082)
Descriptors: MW 336.4, ALogP 1.89, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): Cc1nc([C@H]2CCOC2)c2c(N3CCn4ncc(C(F)(F)F)c4C3)ncnn12
InChIKey: ZCXGXHHGTNLQOC-NSHDSACASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 393.37, ALogP 2.17, HBA 8, HBD 0, PSA 73.37, QED 0.66
Compound (SMILES): CCc1c2c(nn1C)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2
InChIKey: NIXRUMXIKZSSCT-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Scintillation Proximity Assay: The ability of a compound to inhibit PDE10 enzymatic activity can be demonstrated by any number of assays that are known in the art. The products of Examples 1-175 were tested in the assay described below.PDE10 activity was measured using a scintillation assay (SPA-based method) similar to that previously described by Seeger, T. F. et al., Brain Research 985 (2003) 113-126. The compounds' relative activity as PDE10 inhibitors was investigated by assaying a fixed amount of enzyme in the presence of the test compound and low substrate concentration (cAMP) such that an IC50 could be determined. More specifically, this assay uses a Scintillation Proximity Assay (SPA) to measure the inhibition of rat1 and human recombinant2 PDE10 enzyme activity by compounds in vitro (preparation of enzymes described below). The assay is performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE10.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 367.46, ALogP 1.8, HBA 8, HBD 0, PSA 73.37, QED 0.7