lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)cn1
InChIKey: REKRJPDVODUIMJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.44, ALogP 5.16, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
InChIKey: WYKHRXOEYIXMOC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 444.5, ALogP 3.35, HBA 7, HBD 1, PSA 96.47, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed in baculovirus expression system using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)n[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: IVIFGIBRQXOEEX-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 577.76, ALogP 5.89, HBA 9, HBD 4, PSA 133.92, QED 0.19
Compound (SMILES): COc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
InChIKey: KAPCMKRYVNOMQW-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 617.82, ALogP 7.21, HBA 9, HBD 2, PSA 105.68, QED 0.19
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(c3ccccc3)C(=O)N4)ncnc21
InChIKey: XZJSCCOXDJUBQU-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.53, ALogP 4.54, HBA 7, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)ccc1CNCCNC(C)=O
InChIKey: XFXKMGHCKWKZMA-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/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 415.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.58, ALogP 3.56, HBA 6, HBD 2, PSA 89.13, QED 0.46
Compound (SMILES): CCC(CO)Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: FYXRHHAWWQNMMN-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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.45, ALogP 2.43, HBA 6, HBD 2, PSA 83.28, QED 0.84
Compound (SMILES): CNC(=O)CN(Cc1cc(F)ccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: ZGLJKOYBLSOMNH-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 1.77, HBA 5, HBD 2, PSA 107.63, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIKey: PPQACQWCDKRLIO-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 443.55, ALogP 5.06, HBA 4, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): CCNC(=O)c1cc(C(=O)N(CC(=O)NC)Cc2ccccc2OC(F)F)c[nH]1
InChIKey: WOWDIQNXODFHPO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.4, ALogP 1.75, HBA 4, HBD 3, PSA 103.53, QED 0.59
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4C)CC[C@]3(C)CC[C@]12C
InChIKey: QLWZDYWPUMSMAC-SUNMMQDUSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08238
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.77, ALogP 8.66, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: YVYVDXXWQANVCI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: IQFVZJHGVZQCBU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.07, ALogP 2.69, HBA 4, HBD 5, PSA 139.97, QED 0.37
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ATIRJPQVULGAOJ-DNDQWVHQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1225.46
Compound (SMILES): CC(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
InChIKey: OESBGPUASHCWCC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FDGOGCVLTKRRTJ-XJWRJTOKSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 5929 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1957.23
Compound (SMILES): CC(=O)NCCNCc1ccc(NCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: ACJJUMPXTQMNJG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 4942 nM (pChEMBL 5.309999942779541)
Descriptors: MW 518.66, ALogP 5.95, HBA 5, HBD 3, PSA 86.18, QED 0.2
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2O[C@H]2CCNC2)c(Cl)c1Cl.Cl
InChIKey: YKPBKNUELHGKCC-MERQFXBCSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.3, ALogP 2.44, HBA 5, HBD 5, PSA 132.55, QED 0.44
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cnn(N3CCOCC3)c1)CC2
InChIKey: HZJXXKQTZYXREV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 416.91, ALogP 1.67, HBA 7, HBD 1, PSA 75.52, QED 0.82
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(N)cc3s2)c(Cl)c1Cl
InChIKey: CGOGQRHVPNTJRA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.22, ALogP 4.07, HBA 4, HBD 3, PSA 83.8, QED 0.61
Compound (SMILES): CNC(=O)CN(Cc1cccc(OC)c1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: FTXNOVULYWRUHQ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 1.64, HBA 6, HBD 2, PSA 116.86, QED 0.58
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3cnc(C(=O)O)nc3)c(=O)[nH]c12
InChIKey: ZTLWUFVREYDLAR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 357.3, ALogP 1.45, HBA 6, HBD 4, PSA 137.07, QED 0.55
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)c4nccs4)CC3)nc21
InChIKey: OFUSTOXZRPWIMF-KKSFZXQISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 490.61, ALogP 1.99, HBA 10, HBD 2, PSA 130.31, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: NECJQZONAPGIJP-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)cc1)C(=O)OCC
InChIKey: OXYZIWXCDHFNHR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.31, ALogP 3.11, HBA 6, HBD 3, PSA 126.59, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YKOSBWOAHYQFEW-WCOQKHTOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1693.94
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: KEIMLINZFMFZFB-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/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 191.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.47, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCNC3)[C@@H](O)[C@H]1O
InChIKey: YOMMNJDRQPKGBA-NNYHISJYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.43, ALogP -1.14, HBA 10, HBD 4, PSA 134.58, QED 0.52
Compound (SMILES): COC[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: BBASHFBUWFTKDA-CHWSQXEVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.48, ALogP 1.53, HBA 10, HBD 1, PSA 111.75, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc3nc(N)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HXPFZIAXUXSSNV-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CCOC(=O)Cn1cc(C2CCCCC2)c2nccn2c1=O
InChIKey: POGDPLBGCPIOGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.36, ALogP 2.11, HBA 6, HBD 0, PSA 65.6, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-GRKNLSHJSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CN(C)CC4)c(Cl)cn2)C1
InChIKey: CFOMPAUTQPTGQD-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.94, ALogP 2.68, HBA 6, HBD 2, PSA 92.15, QED 0.78
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(c3ccccc3)C2)n1
InChIKey: LEUJLDIYHBSSKB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 511.53, ALogP 3.03, HBA 5, HBD 2, PSA 107.63, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CO[C@H](CCc3ccnc4ccc(OC)cc34)OC2)cc1
InChIKey: LCTGAXAPOCTBBZ-RXAXNXDRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.48, ALogP 3.36, HBA 6, HBD 1, PSA 78.91, QED 0.63
Compound (SMILES): N=C(N)NCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: IUFCIFVCEOUHLU-HOTGVXAUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 497.58, ALogP -1.03, HBA 6, HBD 7, PSA 206.81, QED 0.11
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc(N)ccc2O1
InChIKey: ARNAMSOHVXGSFE-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccsc1
InChIKey: XNXMLWZMXHUKQT-BEFAXECRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.54, ALogP 3.54, HBA 5, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): CC(C)(C)c1cccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccccc2)C2CCC2)c1
InChIKey: ZLUNWYCQZFKZMR-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.59, ALogP 3.59, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: FFEPHCHAWQYJQR-WDBMUBOCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 623.66, ALogP 5.21, HBA 8, HBD 4, PSA 126.08, QED 0.18
Compound (SMILES): COC(=O)c1ccc(-c2cccc([C@@H]3N(C(=O)OC(C)(C)C)CC[C@@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-HVNZXBJASA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.905 nM (pChEMBL 9.039999961853027)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-YZNIXAGQSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.281 nM (pChEMBL 9.550000190734863)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(-c3ccccc3)ccc2O1
InChIKey: NHHZZYAZTAMUGH-LPHOPBHVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIKey: OEHABLKFQZZGAJ-AATRIKPKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 516.57, ALogP 1.01, HBA 12, HBD 4, PSA 169.23, QED 0.11
Compound (SMILES): Cc1cc(-c2ccc3[nH]c(N)nc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QUWWGVAFYRLTLW-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.87, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nccn12
InChIKey: IRDDESQGXYVSBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 217.27, ALogP 2.07, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in sf9 cells using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: YVYVDXXWQANVCI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
InChIKey: JOHZPMNOKLTTTM-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.42, ALogP 2.28, HBA 9, HBD 2, PSA 137.55, QED 0.51
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: IQFVZJHGVZQCBU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.07, ALogP 2.69, HBA 4, HBD 5, PSA 139.97, QED 0.37
Compound (SMILES): CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIKey: BFXPDORMGAUHQH-MWSTZMHHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 445.52, ALogP 2.38, HBA 7, HBD 4, PSA 138.46, QED 0.44
Compound (SMILES): CC(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
InChIKey: OESBGPUASHCWCC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FDGOGCVLTKRRTJ-XJWRJTOKSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1957.23
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2O[C@H]2CCNC2)c(Cl)c1Cl.Cl
InChIKey: YKPBKNUELHGKCC-MERQFXBCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.3, ALogP 2.44, HBA 5, HBD 5, PSA 132.55, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)c4nccs4)CC3)nc21
InChIKey: OFUSTOXZRPWIMF-KKSFZXQISA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 490.61, ALogP 1.99, HBA 10, HBD 2, PSA 130.31, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: NECJQZONAPGIJP-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YKOSBWOAHYQFEW-WCOQKHTOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1693.94
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIKey: NIOMHCDHWWSVMY-CVEARBPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 427.51, ALogP 3.25, HBA 6, HBD 2, PSA 109.44, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCNC3)[C@@H](O)[C@H]1O
InChIKey: YOMMNJDRQPKGBA-NNYHISJYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.43, ALogP -1.14, HBA 10, HBD 4, PSA 134.58, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3nc(N)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HXPFZIAXUXSSNV-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CC(C)(C)CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-GRKNLSHJSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): N=C(N)NCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: IUFCIFVCEOUHLU-HOTGVXAUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.58, ALogP -1.03, HBA 6, HBD 7, PSA 206.81, QED 0.11
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc(N)ccc2O1
InChIKey: ARNAMSOHVXGSFE-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: FFEPHCHAWQYJQR-WDBMUBOCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 623.66, ALogP 5.21, HBA 8, HBD 4, PSA 126.08, QED 0.18
Compound (SMILES): Cc1cc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)ccc1C(=O)O
InChIKey: ZDRCETALOQGAMM-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.56, ALogP 4.71, HBA 6, HBD 2, PSA 113.82, QED 0.43
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(-c3ccccc3)ccc2O1
InChIKey: NHHZZYAZTAMUGH-LPHOPBHVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nccn12
InChIKey: IRDDESQGXYVSBF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 217.27, ALogP 2.07, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): Cl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4c[nH]c5ccccc45)C3)CC2)nc1
InChIKey: CLWKBFQPPQNENW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 expressed in baculovirus infected Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition and further incubated for 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.49, ALogP 2.57, HBA 6, HBD 3, PSA 97.38, QED 0.46
Compound (SMILES): Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: YVYVDXXWQANVCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.2, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: IQFVZJHGVZQCBU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 471.07, ALogP 2.69, HBA 4, HBD 5, PSA 139.97, QED 0.37
Compound (SMILES): CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIKey: BFXPDORMGAUHQH-MWSTZMHHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.52, ALogP 2.38, HBA 7, HBD 4, PSA 138.46, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: CDVJLYDZKYPQJI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 582.62, ALogP 3.14, HBA 8, HBD 5, PSA 179.8, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FDGOGCVLTKRRTJ-XJWRJTOKSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1957.23
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2O[C@H]2CCNC2)c(Cl)c1Cl.Cl
InChIKey: YKPBKNUELHGKCC-MERQFXBCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.3, ALogP 2.44, HBA 5, HBD 5, PSA 132.55, QED 0.44