lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: QDLONGHMIAFYJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 852.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.42, ALogP 2.09, HBA 6, HBD 1, PSA 102.84, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR-3 cells assessed as reduction in nucleophosmin phosphorylation at T199 residue incubated for 30 mins by In-cell western assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCCN)C(=O)N3CC[C@H](N)C3)CC2)cc1
InChIKey: YQYRZEZDMHAWCC-AQCFQUHCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1134.68
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent protein kinase PHO85 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P17157
Assay: Binding affinity to yeast Pho85 pretreated with yeast lysates for 45 mins followed by incubation with Kinobead-Sepharose affinity matrix slurry for 30 mins by Kinobead chemoproteomics analysis
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: IC50 of hADAM10 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 = 32802 nM (pChEMBL 4.480000019073486)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
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 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: IC50 of hADAM17 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 = 5772 nM (pChEMBL 5.239999771118164)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: IC50 of hMMP2 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: IC50 of hMMP12 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 = 5376 nM (pChEMBL 5.269999980926514)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: IC50 of hMMP14 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: IC50 of hMMP15 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 = 78474 nM (pChEMBL 4.110000133514404)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: IC50 of Calpain 1 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: IC50 of Caspase 3 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: IC50 of Cathepsin B at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: IC50 of Cathepsin S at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: LPQXZOJIUVOCAL-NRFANRHFSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: IC50 of MALT1 at 1.0 µM in the Bayer in-house protease panel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.39, ALogP 2.85, HBA 5, HBD 3, PSA 105.12, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-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 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC1CCN
InChIKey: PTWAMJRFMLXZPR-UFXYQILXSA-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.21
Compound (SMILES): Cc1cnc(NC2CCC(N)CC2)nc1-c1cnc2ccc(-c3ccccc3)cn12
InChIKey: OVOYRPVIZNJKHS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to CDK9/cyclin T1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.51, ALogP 4.45, HBA 6, HBD 2, PSA 81.13, QED 0.53
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCCNC1
InChIKey: PFMZZSWRMJKBOJ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: WPFIXUQBABAPHV-IBGZPJMESA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.54, ALogP 3.85, HBA 9, HBD 2, PSA 105.13, QED 0.42
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)c(=O)[nH]2)c2ncn(C(C)C)c2n1
InChIKey: ZZMGLCCXIBNSGN-OAHLLOKOSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.53, ALogP 2.95, HBA 9, HBD 4, PSA 133.64, QED 0.31
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-GRKNLSHJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Cc1[nH]c(C(=O)N(Cc2cccc(C(=O)O)c2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CABKXDGAFDZPMC-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.38, ALogP 4.81, HBA 6, HBD 4, PSA 152.69, QED 0.25
Compound (SMILES): COC(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: TUTGNQMQDNHSIK-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 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 588.71, ALogP 3.87, HBA 7, HBD 3, PSA 128.89, QED 0.29
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](O)C1
InChIKey: OHAHFTBKJCHAQQ-OFSOJUDTSA-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 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 643.79, ALogP 3.29, HBA 7, HBD 4, PSA 143.13, QED 0.25
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(-c3cccnc3)nc21
InChIKey: YAOSCIXJLJNDAH-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.44, ALogP 4.18, HBA 8, HBD 1, PSA 94.55, QED 0.46
Compound (SMILES): CCn1cnc2c(NCc3ccc(Nc4ccncc4)nc3)nc(-c3cccnc3)nc21
InChIKey: MCVDVMYYZQDAIL-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.48, ALogP 4.05, HBA 9, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CCC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: PGDIYOJSLLUWMQ-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 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIKey: XCHJUIOUOBSFBF-QIKUIUABSA-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 = 207.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 622.77, ALogP 4.69, HBA 8, HBD 5, PSA 139.71, QED 0.15
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(F)c(F)cc1CN3
InChIKey: RYAXXHHLGQFLTM-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 471.56, ALogP 3.73, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccc5[nH]c(=O)[nH]c5c4)nc3)nc(-c3cccnc3)nc21
InChIKey: XPDNOTCQLBHXMM-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.51, ALogP 3.75, HBA 8, HBD 3, PSA 130.06, QED 0.34
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccc(C)c(C)c2)c2ncn(C(C)C)c2n1
InChIKey: CWXUALXYQXQCPS-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.57, ALogP 4.25, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(F)c(F)cc1CN3
InChIKey: ZKCWYMOGNNWACW-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 499.61, ALogP 4.51, HBA 8, HBD 2, PSA 79.61, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN(C)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIKey: BMHUVNSROCLYKL-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 626.76, ALogP 3.48, HBA 9, HBD 5, PSA 151.15, QED 0.13
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCOC1
InChIKey: BUFOCMAFUZPDHU-KGLIPLIRSA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.44, ALogP 5.66, HBA 5, HBD 1, PSA 52.61, QED 0.52
Compound (SMILES): CCOC(=O)CN1CCc2nc(C(=O)Nc3cccc(-c4cccc(OC(C)C)c4F)c3Cl)ccc2C1
InChIKey: FUSOKXSEUNUBPV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.01, ALogP 5.5, HBA 6, HBD 1, PSA 80.76, QED 0.39
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccc(F)cc1CN3
InChIKey: VZFBQYLBXHALTI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 453.57, ALogP 3.59, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(NC(=O)C(=O)O)ccc3n2Cc2ccccc2)c(Cl)c1Cl
InChIKey: RLIDZVBFXZCVEH-QYQHSDTDSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.37, ALogP 4.46, HBA 5, HBD 3, PSA 116.55, QED 0.36
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(NCC4(F)CCNCC4)nc4ccsc34)c[nH]c12
InChIKey: PSSXVHVJRWQMQR-UHFFFAOYSA-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 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.52, ALogP 4.59, HBA 6, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCN(S(C)(=O)=O)CC3)cc12)c1cccc(C(F)F)c1F
InChIKey: RCRCRSRUXXJNEG-CQSZACIVSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.53, ALogP 3.96, HBA 6, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccnc2)c1
InChIKey: UMTNZKCWDOWYRR-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIKey: HONMHDCGOCBHBI-FHPVIJFVSA-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 >= 613 nM (pChEMBL 6.2129998207092285)
Descriptors: MW 652.8, ALogP 4.05, HBA 9, HBD 6, PSA 159.94, QED 0.12
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: AZIPKRAMGTUALB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 474.51, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CNc1nc(nc3c(C(C)C)cnn13)NCC1(CCCC2)CCNCC1
InChIKey: BEVXSDJPFKYUES-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 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.63, ALogP 4.38, HBA 8, HBD 3, PSA 88.4, QED 0.52
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4cnc(N5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: YHROUXCFDDZCJA-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 447.52, ALogP 3.24, HBA 9, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(NC(CO)CO)nc21
InChIKey: CIRXEIZEFCEWTH-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.45, ALogP 0.8, HBA 11, HBD 4, PSA 138.83, QED 0.32
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Cl)c(O)c(C)c3O[C@@H]21
InChIKey: VQZYEPBJLBYROP-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.8, ALogP 2.2, HBA 7, HBD 2, PSA 102.29, QED 0.72
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)C1
InChIKey: VMAWGQRNTYZBQR-AFYYWNPRSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.46, ALogP 5.22, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(NCCO)nc21
InChIKey: YEZFUSLZAHELHX-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 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 407.48, ALogP 2.06, HBA 10, HBD 3, PSA 118.6, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: YEOBATLEUGAITQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)C1c2ccccc2C(=O)N1Cc1cnc(NC(=N)N)s1
InChIKey: SRHSDSHCPBAPPL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.52, ALogP 2.94, HBA 5, HBD 3, PSA 115.41, QED 0.39
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: LIGLTZIBSCDRNX-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 445.55, ALogP 4.9, HBA 7, HBD 2, PSA 80.55, QED 0.45
Compound (SMILES): CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIKey: DKTUTBQEFKQWJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 547.54, ALogP 5.09, HBA 9, HBD 0, PSA 100.61, QED 0.28
Compound (SMILES): COC(=O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: BIFUJCRKLGHSDA-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 = 369.15 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.9, ALogP 4.65, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C(C)=O)CC1
InChIKey: KXODPSQLBUFDCE-OAHLLOKOSA-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 472.51, ALogP 5.16, HBA 5, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CO[C@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-XYJFISCASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1c(COc2ccc(CNCCCO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCCO)cc3Cl)nsc12
InChIKey: UGQMJOUJXFFAIM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 21.45 nM (pChEMBL 7.670000076293945)
Descriptors: MW 665.69, ALogP 7.85, HBA 8, HBD 5, PSA 98.67, QED 0.07
Compound (SMILES): N=C(N)Nc1nnc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: HDKQIJLECDOGGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.48, ALogP 2, HBA 6, HBD 4, PSA 137.09, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(F)c(-c3ccc4nn(C)c(C(C)C)c4c3)n2)ncc1N1CCNCC1
InChIKey: GOPDWIWLPUUQTK-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 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.56, ALogP 4.15, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCN(C(=O)C2CC2)C1
InChIKey: AKTPNGKZOWPQBV-WBVHZDCISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 499.53, ALogP 5.88, HBA 5, HBD 1, PSA 63.69, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)CC3)cn2)c1C
InChIKey: ZYVSDZYUKVQUIR-YYFXGUOYSA-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 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 648.81, ALogP 5.22, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ncccc2[nH]1
InChIKey: LBACAWHGMXZBGY-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CC(C)n1cnc2c3nc(nc21)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: SSLBNYNQLLNSCR-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 513.67, ALogP 3.01, HBA 10, HBD 2, PSA 114.27, QED 0.54
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length CDK2 (1 to 298 residues)/N-terminal GST-tagged Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate by stopped flow fluorescence spectrometric analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1
InChIKey: DOKILESCUSCJJG-HHHXNRCGSA-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 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 585.75, ALogP 4.01, HBA 6, HBD 3, PSA 105.83, QED 0.35
Compound (SMILES): Cc1ccc2c(n1)OCCCCCC1(CCNCC1)CNc1nc(n3ncc(C(C)C)c3n1)NC2
InChIKey: CWZJJLMGMPZMDY-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.65, ALogP 4.3, HBA 9, HBD 3, PSA 101.29, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCCC3)nn12)c1ccc2ccccc2c1
InChIKey: TWRWZGITFVHFTN-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.64, ALogP 4.7, HBA 7, HBD 2, PSA 104.68, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CCC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: PGDIYOJSLLUWMQ-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 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(F)c(F)cc1CN3
InChIKey: ZKCWYMOGNNWACW-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 499.61, ALogP 4.51, HBA 8, HBD 2, PSA 79.61, QED 0.55
Compound (SMILES): O=C(NO)C1CCN(C[C@@H](O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-AREMUKBSSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A/DNMT3L (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccnc2)c1
InChIKey: UMTNZKCWDOWYRR-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCN2CCNCC2)cn3C)cc1C
InChIKey: VAPFVINNTWFRHH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) / GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 45160 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.57, ALogP 3.04, HBA 5, HBD 3, PSA 61.33, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: AZIPKRAMGTUALB-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 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.51, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4cnc(N5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: YHROUXCFDDZCJA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.52, ALogP 3.24, HBA 9, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Cl)c(O)c(C)c3O[C@@H]21
InChIKey: VQZYEPBJLBYROP-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.8, ALogP 2.2, HBA 7, HBD 2, PSA 102.29, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: YEOBATLEUGAITQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)C1c2ccccc2C(=O)N1Cc1cnc(NC(=N)N)s1
InChIKey: SRHSDSHCPBAPPL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.52, ALogP 2.94, HBA 5, HBD 3, PSA 115.41, QED 0.39
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C
InChIKey: LIGLTZIBSCDRNX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 445.55, ALogP 4.9, HBA 7, HBD 2, PSA 80.55, QED 0.45
Compound (SMILES): CO[C@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-XYJFISCASA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): N=C(N)Nc1nnc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: HDKQIJLECDOGGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 439.48, ALogP 2, HBA 6, HBD 4, PSA 137.09, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(F)c(-c3ccc4nn(C)c(C(C)C)c4c3)n2)ncc1N1CCNCC1
InChIKey: GOPDWIWLPUUQTK-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.56, ALogP 4.15, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O[C@@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-NRFANRHFSA-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 = 212 nM (pChEMBL 6.670000076293945)
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](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(F)c1
InChIKey: JWEJSOFKTOSBBW-UHFFFAOYSA-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 = 54.91 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.4, ALogP 5.06, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): O=C(NO)C1CCN(C[C@@H](O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-AREMUKBSSA-N
Target: DNMT3B-DNMT3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B/3L (unknown origin)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCN2CCNCC2)cn3C)cc1C
InChIKey: VAPFVINNTWFRHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full-length N-terminal GST-tagged human CDK5 (1 to 292 residues) /p25 (99 to 307 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 2551 nM (pChEMBL 5.590000152587891)
Descriptors: MW 419.57, ALogP 3.04, HBA 5, HBD 3, PSA 61.33, QED 0.52
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Cl)c(O)c(C)c3O[C@@H]21
InChIKey: VQZYEPBJLBYROP-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.8, ALogP 2.2, HBA 7, HBD 2, PSA 102.29, QED 0.72