lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: JBBIEYCIXHXYTR-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.46, ALogP 2.68, HBA 10, HBD 2, PSA 125.25, QED 0.44
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)c(F)c2)c2ncn(C(C)C)c2n1
InChIKey: DZJLJYVQLLFULK-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.53, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.35
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: GNLAZAPFJRZHHU-FQEVSTJZSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.6, ALogP 3.4, HBA 10, HBD 2, PSA 109.81, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-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: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCOc2ccccc2CN3)CCNCC1
InChIKey: DFCOQRZKYSNBAZ-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: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCN(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
InChIKey: DORFHNBANBXCGZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 854.02, ALogP 3.82, HBA 15, HBD 3, PSA 211.6, QED 0.08
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccccn1)NC2(C)C
InChIKey: UDENIWWLBCLYEM-UMVBOHGHSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: ADBAHGUKYCECGO-SFHVURJKSA-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 447.55, ALogP 2.78, HBA 10, HBD 2, PSA 109.81, QED 0.42
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-PPTMTGTBSA-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 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 670.86, ALogP 3.86, HBA 7, HBD 3, PSA 126.14, QED 0.27
Compound (SMILES): CC(C)OC(=O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: IVWKARNLHQKVGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 436.15 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.96, ALogP 5.43, HBA 5, HBD 0, PSA 51.66, QED 0.43
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccc(C)s3)cc2)c2ncn(C(C)C)c2n1
InChIKey: IGJPGKABXPANSO-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.61, ALogP 5.24, HBA 8, HBD 3, PSA 87.89, QED 0.32
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: JOPQDQBLBCRZES-AWEZNQCLSA-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.51, ALogP 4.12, HBA 7, HBD 3, PSA 106.49, QED 0.4
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(N3CCOC[C@H]3CCO)nc21
InChIKey: WMSVKCBXAUZFAL-QGZVFWFLSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 449.52, ALogP 1.63, HBA 11, HBD 2, PSA 119.04, QED 0.41
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C)c1
InChIKey: HOJIAAAIWQKYSS-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: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.32, ALogP 1.73, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CP(C)(=O)c1ccc(F)c2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: KOBLEPSVVLTMLE-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.49, ALogP 4.39, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCN
InChIKey: BOWMGENZKFTFRT-VWLOTQADSA-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 559.72, ALogP 3.65, HBA 6, HBD 4, PSA 128.61, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: YDYNYFRLVJMSDI-WNJJXGMVSA-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: VSFCGHQYOCWRAL-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.46, ALogP 3.76, HBA 9, HBD 2, PSA 120.57, QED 0.43
Compound (SMILES): COC1CCCC2(CCNCC2)CNc2nc(n3ncc(C(C)C)c3n2)NCc2ccccc2OC1
InChIKey: XSKBBXDFCDHKGM-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: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 493.66, ALogP 4.22, HBA 9, HBD 3, PSA 97.63, QED 0.49
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)nc4ccsc34)c[nH]c12
InChIKey: DHZKWPMYADCRCR-KBPBESRZSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.5, ALogP 4.07, HBA 7, HBD 3, PSA 106.49, QED 0.39
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CC[C@H](N)C4)nc4ccsc34)c[nH]c12
InChIKey: BJUVKGRXPAYTCZ-STQMWFEESA-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 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 425.5, ALogP 4.38, HBA 6, HBD 3, PSA 96.69, QED 0.42
Compound (SMILES): COC(=O)[C@H](C)NCc1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC5)cn4)c3C)c2C)nc1
InChIKey: XXYALSWKUJAOER-VWLOTQADSA-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 = 756.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 620.75, ALogP 5.51, HBA 8, HBD 3, PSA 125.55, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2F)c1Cl)c1ccc2c(n1)CCN(CCO)C2
InChIKey: NRIBRJGMKCTZOP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 21.61 nM (pChEMBL 7.670000076293945)
Descriptors: MW 425.89, ALogP 4.14, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)ccc2nn1C
InChIKey: UHTVRDCQODDDFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 458.55, ALogP 3.98, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-LITSAYRRSA-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: XAQRVVLOLCCQEB-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.5, ALogP 4.25, HBA 6, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(S(C)(=O)=O)ccc2CN3)CCNCC1
InChIKey: YCBUGJIVNPHTAO-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.72, ALogP 4, HBA 10, HBD 3, PSA 122.54, QED 0.44
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2c(F)cccc2CN3)CCNCC1
InChIKey: FPTHHKVHJDUFEA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 451.59, ALogP 4.51, HBA 7, HBD 3, PSA 79.17, QED 0.51
Compound (SMILES): NC(=O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: RINVPHAAYQKIQA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 156.75 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.89, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CCC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: RQAXANCIDQZQBC-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 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 527.7, ALogP 3.24, HBA 10, HBD 2, PSA 113.75, QED 0.52
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2cccc(F)c2)c2ncn(C(C)C)c2n1
InChIKey: CQVNQDCOBDXVMZ-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.5, ALogP 3.77, HBA 7, HBD 3, PSA 87.89, QED 0.45
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-UHSQPCAPSA-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 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: FJIUMDPDBIDHCQ-MVSFAKPFSA-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 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(N(CCO)CCO)nc21
InChIKey: ZTNBFECBIFWCLE-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.52, ALogP 0.72, HBA 12, HBD 4, PSA 156.06, QED 0.27
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: ZOPGCNRZFZPRGB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.58, ALogP 3.45, HBA 8, HBD 2, PSA 79.61, QED 0.65
Compound (SMILES): Cc1c(COc2ccc3c(n2)CCN(CCO)C3)cccc1-c1ccccc1Cl
InChIKey: GEQGZBHWUQQZNN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 216.35 nM (pChEMBL 6.670000076293945)
Descriptors: MW 408.93, ALogP 4.64, HBA 4, HBD 1, PSA 45.59, QED 0.64
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
InChIKey: NRKPJTBUHZKLGS-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: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C.Cl.Cl.Cl
InChIKey: YZVCMNLTRYUMCX-NNUMAELLSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 596.73, ALogP 4.16, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCOCC1
InChIKey: WRUPOOCNYKMMMP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.59, ALogP 4.79, HBA 7, HBD 2, PSA 76.37, QED 0.57
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@H](C)CCC[C@@H]2c2ccccc2)c1
InChIKey: AFQZJSBDHFWUKX-CRAIPNDOSA-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: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.42, ALogP 3.47, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): Cc1c(COc2ccc3c(n2)CCN(CCO)C3)cccc1-c1ccccc1
InChIKey: AIDXJUAWTKCDMT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.48, ALogP 3.99, HBA 4, HBD 1, PSA 45.59, QED 0.71
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4cn[nH]c4)nc3)nc(-c3cccnc3)nc21
InChIKey: JWJSVFGSAKPIRW-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.45, ALogP 3.31, HBA 8, HBD 2, PSA 110.09, QED 0.45
Compound (SMILES): Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIKey: QCEDMLHJEOQQBB-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 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.58, ALogP 4.41, HBA 8, HBD 2, PSA 125.59, QED 0.5
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CNC1
InChIKey: YUXAEVQPKOFNAM-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.55, ALogP 3.59, HBA 7, HBD 3, PSA 79.17, QED 0.57
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCC[C@H](C)[C@@H]2c2ccccc2)c1
InChIKey: CUDIKPHGNNXSIE-MAUKXSAKSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCNC(=O)c2ccccc2CN3)CCNCC1
InChIKey: HXEWDPLWMXRCAA-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 = 649.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.6, ALogP 3.17, HBA 8, HBD 4, PSA 108.27, QED 0.44
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-KBXCAEBGSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CNC1
InChIKey: GLOFAMHSVMGLKL-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: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.58, ALogP 3.81, HBA 8, HBD 3, PSA 88.4, QED 0.54
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCC3)nn12)c1ccc2ccccc2c1
InChIKey: KDMDXEONQUZTMX-GOSISDBHSA-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 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.61, ALogP 4.31, HBA 7, HBD 2, PSA 104.68, QED 0.44
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCOc2ccccc2CN3)CCNCC1
InChIKey: DFCOQRZKYSNBAZ-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 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCN(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
InChIKey: DORFHNBANBXCGZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin)
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 854.02, ALogP 3.82, HBA 15, HBD 3, PSA 211.6, QED 0.08
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccccn1)NC2(C)C
InChIKey: UDENIWWLBCLYEM-UMVBOHGHSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-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 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C)c1
InChIKey: HOJIAAAIWQKYSS-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.32, ALogP 1.73, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)ccc2nn1C
InChIKey: UHTVRDCQODDDFJ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 458.55, ALogP 3.98, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCC3)nn12)c1ccc2ccccc2c1
InChIKey: VPSJYJFFXUZBBI-QGZVFWFLSA-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 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.58, ALogP 3.92, HBA 7, HBD 2, PSA 104.68, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCCC4)nc3n2)CC1
InChIKey: NCGFNVMUBMJNPD-LJQANCHMSA-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 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 483.62, ALogP 4.78, HBA 7, HBD 1, PSA 78.66, QED 0.44
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
InChIKey: NRKPJTBUHZKLGS-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@H](C)CCC[C@@H]2c2ccccc2)c1
InChIKey: AFQZJSBDHFWUKX-CRAIPNDOSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 3.47, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-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 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: HBXQTVPEEXIIMM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant wild type human GluN1/GluN2A receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -60 mV holding potential by electrophysiology assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: ZOPGCNRZFZPRGB-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 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.58, ALogP 3.45, HBA 8, HBD 2, PSA 79.61, QED 0.65
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-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 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
InChIKey: NRKPJTBUHZKLGS-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: ZAEZRHQAXNPZLN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant wild type human GluN1/GluN2A receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -60 mV holding potential by electrophysiology assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: NXXBDYHMHHINFC-YVEFUNNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Substrate competitive inhibition of human PRMT5/MEP50 complex preincubated for 30 mins with [3H]SAM followed by incubation with 10 uM histone H4 (1 to 21) peptide for 2.5 hrs by radioactive flash plate based scintillation counting analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.52, ALogP 3.52, HBA 6, HBD 2, PSA 101.21, QED 0.63
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-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 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: HBXQTVPEEXIIMM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant wild type human GluN1/GluN2B receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -60 mV holding potential by electrophysiology assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: ZOPGCNRZFZPRGB-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 = 100.6 nM (pChEMBL 7)
Descriptors: MW 435.58, ALogP 3.45, HBA 8, HBD 2, PSA 79.61, QED 0.65
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57