lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(OC(F)(F)F)ccc2CN3)CCNCC1
InChIKey: INXAOOFYGXUPPY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.6, ALogP 5.27, HBA 8, HBD 3, PSA 88.4, QED 0.43
Compound (SMILES): Cc1[nH]c(C(=O)N(Cc2ccc(C(=O)O)cc2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: VSKMXQVCZULPKO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.38, ALogP 4.81, HBA 6, HBD 4, PSA 152.69, QED 0.25
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCC(O)CC3)cc12)c1cccc(C(F)F)c1F
InChIKey: SSBLSQBAYIUCDQ-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 416.45, ALogP 4.84, HBA 5, HBD 2, PSA 61.28, QED 0.62
Compound (SMILES): C[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIKey: OLRSTHYDWBSQFT-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.5, ALogP 4.25, HBA 6, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCCNS(C)(=O)=O)cn2)c1C.Cl.Cl.Cl.Cl
InChIKey: UGKAVYVGLAAPJW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 659.81, ALogP 3.38, HBA 9, HBD 6, PSA 174.44, QED 0.1
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccc(C(F)(F)F)cc1CN3
InChIKey: QOVALCOLFUYSIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): CCn1cnc2c(NCc3ccc(Nc4ccccc4)nc3)nc(-c3cccnc3)nc21
InChIKey: SVNPEEHTDUPXBZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.5, ALogP 4.66, HBA 8, HBD 2, PSA 93.44, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CP(C)(=O)c1cc(C(F)(F)F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: RTWFGLIBDDCVHW-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.5, ALogP 5.27, HBA 6, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3cnccc13)NC2(C)C
InChIKey: COUDVRLOJXWJOS-LZQZEXGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCNS(C)(=O)=O)cn2)c1C
InChIKey: XQIFVUMHXJFZQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 256.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 645.79, ALogP 2.99, HBA 9, HBD 6, PSA 174.44, QED 0.11
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)CNC(=O)C(C)(C)Oc2cccc(N3CCC[C@H](NC(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)C1
InChIKey: PPEKMIKATKFMDI-NYDCQLBNSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 670.86, ALogP 3.86, HBA 7, HBD 3, PSA 126.14, QED 0.27
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(N3CCOC[C@H]3CCO)nc21
InChIKey: RAEQNTCTGLRWLL-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.5, ALogP 2.1, HBA 11, HBD 2, PSA 127.25, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: LGHAAIHVITWSPZ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 427.56, ALogP 3.41, HBA 7, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-QDMKHBRRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(C(F)(F)F)ccc2CN3)CCNCC1
InChIKey: NZQQNXKNXXLTDL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.6, ALogP 5.39, HBA 7, HBD 3, PSA 79.17, QED 0.42
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCn2c(cccc2=O)CN3)CCNCC1
InChIKey: CKLUGGQEKTXIHN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.65, ALogP 3.77, HBA 9, HBD 3, PSA 101.17, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2nc(N(Cc3cccc(C(=O)O)c3)C(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: LFQLSMVYRAMHSX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 517.39, ALogP 5.74, HBA 5, HBD 3, PSA 115.39, QED 0.3
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(-c3cccnc3)nc21
InChIKey: IXAUUWHGCOSTKM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.5, ALogP 3.72, HBA 9, HBD 1, PSA 99.23, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(-c3cccnc3)nc21
InChIKey: REHJJRNUKGYLLU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.45, ALogP 3.1, HBA 9, HBD 1, PSA 99.23, QED 0.47
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccnc1)NC2(C)C
InChIKey: XWQCDIALVQHIKB-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)C(CO)CO)cn2)c1C
InChIKey: IQLBPVSONFOELS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 626.76, ALogP 3.52, HBA 9, HBD 6, PSA 159.94, QED 0.11
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@@H](c3ccccc3)CC[C@H](C)[C@H]2C)c1
InChIKey: NSOOLGNLWQNCKX-FRQCXROJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.45, ALogP 3.72, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COc1cc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc(OC)c1OC
InChIKey: UCDVZAJSQRLZDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of as substrate by radiometric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 345.4, ALogP 2.88, HBA 5, HBD 2, PSA 85.47, QED 0.81
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C[C@@H]1CNC[C@H]1O)CCCCCOc1ccccc1CN3
InChIKey: CSYVEHWJTGNMOY-PZJWPPBQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 3, PSA 99.84, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCOc2ccccc2CN3)CCNCC1
InChIKey: GWRVGNYOXQHPMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 372.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.66, ALogP 4.98, HBA 8, HBD 3, PSA 88.4, QED 0.46
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cncn2C)c1
InChIKey: MCAUNDPNFBCFPY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.82, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Binding affinity to Human respiratory syncytial virus RSV L,RSV P in Purified recombinant RSV L+P complex (C-terminal 6x His-tag on the P protein) using Surface plasmon resonance (RSV L + P complex) ( on-rate = 2.16 μM−1 s−1, slow off-rate = 0.0000181 s−1)
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccccn2)c1
InChIKey: XKJOQLMGTHZDMB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XCCFHIMCLZGLNA-SAJKMHEWSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 3451.97
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(Cl)nc1)NC2(C)C
InChIKey: VWMJARSKNASUHI-NFAWXSAZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.81, ALogP 4.13, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C2CCCCC2)c1
InChIKey: FRPVQWAWSPYUTA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.44, ALogP 3.29, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3cnccc13)NC2(C)C
InChIKey: COUDVRLOJXWJOS-LZQZEXGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCCCC4)nc3n2)CC1
InChIKey: LSOPDTUJLBUUMK-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 497.65, ALogP 5.17, HBA 7, HBD 1, PSA 78.66, QED 0.41
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccnc1)NC2(C)C
InChIKey: XWQCDIALVQHIKB-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1cc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc(OC)c1OC
InChIKey: UCDVZAJSQRLZDD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.4, ALogP 2.88, HBA 5, HBD 2, PSA 85.47, QED 0.81
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C[C@@H]1CNC[C@H]1O)CCCCCOc1ccccc1CN3
InChIKey: CSYVEHWJTGNMOY-PZJWPPBQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 3, PSA 99.84, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in Recombinant RSV L+P complex using Biotinylated primer extension Flashplate enzymatic assay ( Inhibition of RNA synthesis activity  )
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): OC[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-OAQYLSRUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Noncompetitive inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux by measuring increase in EC50 pretreated with compound for 10 mins followed by epibatidine addition and measured for 90 secs by FLIPR assay (Rvb = 320 nM)
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372 residues)/His-tagged cyclinT1 (1 to 726 residues) expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in RSV-L + P complex (expressed from insect cells) using SPA primer extensions enzymatic assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372 residues)/His-tagged cyclinT1 (1 to 726 residues) expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): O=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: PTDBRIWRJGOEOL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 196.21, ALogP 2.53, HBA 2, HBD 1, PSA 45.75, QED 0.61
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in HeLa cells using RSV cell-based infection assay (eGFP assay) in HeLa cells ( RSV-A2-eGFP (rgRSV224))
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to biotinylated PRMT5/MEP50 complex (unknown origin) in presence of MTA by surface plasmon resonance analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in Recombinant RSV L+P complex using RSV L+P primer extension assay testing RNA-dependent RNA polymerase activity
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIKey: XIWHTFJGIGNJFL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of wild type KIF5B-RET (unknown origin)
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 545.57, ALogP 4.03, HBA 7, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in APC-126 cells using RSV sub-genomic replicon assay (APC-126 cells)
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in HeLa cells using HeLa cell based reporter assay ( Inhibition against RSV A2 replication using rgRSV224 reporter strain)
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in HeLa cells using RT-qPCR (HeLa cells) for RSV A ( median of 10 strains (clinical isolates and laboratory strains))
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in HeLa cells using RT-qPCR (HeLa cells) for RSV B ( median of 6 strains (clinical isolates and laboratory strains))
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): c1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1
InChIKey: UEQDUFKJHSOXJD-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.46, ALogP 4, HBA 5, HBD 3, PSA 65.63, QED 0.52
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CC[C@H](N)C4)nc4ccsc34)c[nH]c12
InChIKey: BCIYCFUPZKVHKU-KBPBESRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.51, ALogP 4.25, HBA 7, HBD 3, PSA 120.48, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCOc2ccccc2CN3)CCNCC1
InChIKey: GWRVGNYOXQHPMF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 477.66, ALogP 4.98, HBA 8, HBD 3, PSA 88.4, QED 0.46
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(C#N)ccc2CN3)CCNCC1
InChIKey: XLYYJZDQAMDYLX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 488.64, ALogP 4.47, HBA 9, HBD 3, PSA 112.19, QED 0.46
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(OC(F)(F)F)ccc2CN3)CCNCC1
InChIKey: INXAOOFYGXUPPY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.6, ALogP 5.27, HBA 8, HBD 3, PSA 88.4, QED 0.43
Compound (SMILES): C[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIKey: OLRSTHYDWBSQFT-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.5, ALogP 4.25, HBA 6, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CP(C)(=O)c1cc(C(F)(F)F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: RTWFGLIBDDCVHW-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.5, ALogP 5.27, HBA 6, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: LGHAAIHVITWSPZ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 427.56, ALogP 3.41, HBA 7, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: LFGXKIVXIWOATF-JOCQHMNTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 3.83, HBA 6, HBD 3, PSA 118.53, QED 0.47
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(C(F)(F)F)ccc2CN3)CCNCC1
InChIKey: NZQQNXKNXXLTDL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.6, ALogP 5.39, HBA 7, HBD 3, PSA 79.17, QED 0.42
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCn2c(cccc2=O)CN3)CCNCC1
InChIKey: CKLUGGQEKTXIHN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.65, ALogP 3.77, HBA 9, HBD 3, PSA 101.17, QED 0.49