lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2cnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: YDEAMNDVDPSHIE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3Cl)cc2[nH]1
InChIKey: DGLLVIVBOKDIKT-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.13, ALogP 3.83, HBA 1, HBD 2, PSA 48.65, QED 0.7
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: SJCMJHKSHLTRCE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.57, ALogP 1.8, HBA 11, HBD 0, PSA 124.8, QED 0.44
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CC(=O)N2
InChIKey: ABTPPEXQNYECIK-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: FLLAHTDBVGSNCQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: ZZJRRZQQOYYZCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 532.64, ALogP 5.25, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2[nH]1
InChIKey: COBXSLRIXGQVGS-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.68, ALogP 4.08, HBA 2, HBD 2, PSA 57.88, QED 0.74
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: JHZPLXPNLZAPIG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 287.39, ALogP 3.48, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: YOFFBQSXZXWXMF-HGBGRBMMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1539.88
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Cc1cc(-c2c(Cl)cncc2OC(F)F)cc2c1NC(=O)C2
InChIKey: HNSMBMPEJNXIBA-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.71, ALogP 3.81, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: LHJWDAABBSKSEQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.33, ALogP 2.7, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: YDMCKCUHYZRPDS-FYHDBFLGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1565.92
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)C6)n3)nc2)CC1
InChIKey: ZZBUMHLUAAJMOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.59, ALogP 4.24, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-CYBMUJFWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: SCCBWYVZTGKRBL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc(C(F)(F)F)c1)NO
InChIKey: VPNDNCYGWBYJFG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: HGVLGUUPPJPJRR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-OAHLLOKOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3c2)cnc1Cl)c1ccccc1
InChIKey: CXQCIWGEISYBCY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-GASCZTMLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1)NO
InChIKey: HVLIOORSMFURQZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2cnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: YDEAMNDVDPSHIE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCC6)n3)nc2)CC1
InChIKey: MGENEBPUTRSHKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.56, ALogP 3.99, HBA 8, HBD 1, PSA 75, QED 0.44
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: SJCMJHKSHLTRCE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.57, ALogP 1.8, HBA 11, HBD 0, PSA 124.8, QED 0.44
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)o4)ccc3OCC)nc12
InChIKey: QUKABWAMCFBWDF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (95 to 489 residues) expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.48, ALogP 2.98, HBA 8, HBD 3, PSA 135.27, QED 0.28
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: FLLAHTDBVGSNCQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: SVWIWEJABCYSCI-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as increase in calcium flux measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.89, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1
InChIKey: UCHOYOABTVPSLZ-SFHVURJKSA-N
Target: CaM kinase II delta/gamma (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P15791
Assay: Inhibition of CaMK2gamma/delta in neonatal rat ventricular myocytes assessed as phospholamban phosphorylation after 4 hrs by Hoechst 33342 fluorescence based assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 519.68, ALogP 3.81, HBA 9, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): CC(C)NC1=CC(=O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: AMMVTBYUYICSEJ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human soluble tissue factor (1 to 219 residues) expressed in Escherichia coli/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.51, ALogP 2.46, HBA 5, HBD 4, PSA 125.14, QED 0.29
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-OYRHEFFESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21
InChIKey: DSSKUVUQTGKPGW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.62, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C
InChIKey: LAEWHBYAMHWQBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.36, ALogP 3.29, HBA 4, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2C)CC1
InChIKey: QQWJGOWPTXJPPN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 518.62, ALogP 4.86, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: SVWIWEJABCYSCI-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as increase in calcium flux measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.89, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1
InChIKey: UCHOYOABTVPSLZ-SFHVURJKSA-N
Target: CaM kinase II alpha/beta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of CaMK2alpha/beta in neonatal rat cortical neurons assessed as phospholamban phosphorylation after 4 hrs by Hoechst 33342 fluorescence-based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.68, ALogP 3.81, HBA 9, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)C6)n3)nc2)CC1
InChIKey: ZZBUMHLUAAJMOY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.59, ALogP 4.24, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21
InChIKey: DSSKUVUQTGKPGW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 518.62, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3c2)cnc1Cl)c1ccccc1
InChIKey: CXQCIWGEISYBCY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: ROMAHJZEHBXJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 493.56, ALogP 4.8, HBA 8, HBD 1, PSA 80.99, QED 0.4
Compound (SMILES): COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: ROMAHJZEHBXJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 507.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 493.56, ALogP 4.8, HBA 8, HBD 1, PSA 80.99, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: BXBVPBYAQLMYRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 5.37, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCOC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: AOCDBQAAOQKJMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.51, ALogP 4.87, HBA 5, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): Cc1ccccc1COc1cccn2c(-c3ccncc3)c(C)nc12
InChIKey: ZEZSYOUSBABXTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.4, ALogP 4.59, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: YOFFBQSXZXWXMF-HGBGRBMMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1539.88
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: UOFHLCPZXZURFL-GPDZXBECSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1165.33
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJGJNKHWRGHEAJ-XUCMERPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.5, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: YDMCKCUHYZRPDS-FYHDBFLGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1565.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: MDBOMZXVBCMPLL-JXBBXVLESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 1473.82
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins in presence of GABA by liquid scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: BXBVPBYAQLMYRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 5.37, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: AOCDBQAAOQKJMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.51, ALogP 4.87, HBA 5, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): Cc1ccccc1COc1cccn2c(-c3ccncc3)c(C)nc12
InChIKey: ZEZSYOUSBABXTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.4, ALogP 4.59, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJGJNKHWRGHEAJ-XUCMERPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.5, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: BXBVPBYAQLMYRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 5.37, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: AOCDBQAAOQKJMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.51, ALogP 4.87, HBA 5, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): Cc1ccccc1COc1cccn2c(-c3ccncc3)c(C)nc12
InChIKey: ZEZSYOUSBABXTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.4, ALogP 4.59, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJGJNKHWRGHEAJ-XUCMERPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.5, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: BXBVPBYAQLMYRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 5.37, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: AOCDBQAAOQKJMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.51, ALogP 4.87, HBA 5, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): Cc1ccccc1COc1cccn2c(-c3ccncc3)c(C)nc12
InChIKey: ZEZSYOUSBABXTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.4, ALogP 4.59, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJGJNKHWRGHEAJ-XUCMERPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.5, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LUJFGEIWZZNZMQ-YCOZXTNESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): Cc1ccc(C[C@@H](CC(=O)O)NC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)cc1
InChIKey: YPXUVYRKQVFCJD-GMQQYTKMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 560.65, ALogP 3.8, HBA 7, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccccc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: YLFKKSPVDBHVJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 517.6, ALogP 3.34, HBA 9, HBD 2, PSA 149.51, QED 0.24