lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(Cl)cn4)CC[C@@H]32)C1
InChIKey: YRMYVTSTOWPARF-UZNJFETESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 419.01, ALogP 5.13, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: OTPJHCLEDMTCQA-NMYCIVIXSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1544.56
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIQJQATVWVFAFP-VIFPVBQESA-N
Target: NIcotinic acetylcholine receptor alpha-3/beta-4/alpha-5 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4alpha5 nAChR expressed in HEK cells after 2 hrs
Measurement: Ki = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 204.28, ALogP 0.85, HBA 2, HBD 2, PSA 52.01, QED 0.77
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccc(F)cc2)nn1
InChIKey: IOTVKBCIAQFGND-HTXMBPOHSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.63, ALogP 1.1, HBA 9, HBD 6, PSA 152.09, QED 0.34
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MAGDIRHBMDBMBD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 493, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.48
Compound (SMILES): N#CCCc1cc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)ccc1C(N)=O
InChIKey: OPAAZVIGZJKBJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.44, ALogP 5.39, HBA 7, HBD 2, PSA 121.99, QED 0.27
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: ZUQSHQGUCXJKSV-QFIPXVFZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 584.79, ALogP 5.31, HBA 10, HBD 2, PSA 115.58, QED 0.27
Compound (SMILES): Brc1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: BROQYWHAFNQVOM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.2, ALogP 3.41, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CC2CC2)CC4)cn1
InChIKey: ZWIZIGWXWRJUPU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 406.49, ALogP 1.37, HBA 9, HBD 1, PSA 97.7, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: GXKLVPQFIRWXQN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.03, ALogP 6.73, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: AOQQCOBOFFWROY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(O)c(C)c2)C1=O
InChIKey: MSOUNSXAWUDQRX-ATVHPVEESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.39, ALogP 3.53, HBA 6, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)c1
InChIKey: SBYAJWWMMXKLBC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition measured after 60 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.46, ALogP 4.84, HBA 7, HBD 1, PSA 102.91, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CC(Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)ccc1F
InChIKey: DBNZZRMTJNJPLM-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5 beta1 integrin (unknown origin)-mediated human K562 cell adhesion to GST-tagged fibronectin after 45 mins by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.39, ALogP 4.77, HBA 4, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cn1
InChIKey: DVSZVCADPLLYSJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.65, ALogP 4.84, HBA 9, HBD 2, PSA 131.34, QED 0.25
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: FGAVFMDVTVQQLO-GZTJUZNOSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.38, ALogP 3.42, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3N(C)C)nc2c1
InChIKey: XGPVMONDYJQSER-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 3.37, HBA 5, HBD 2, PSA 70.25, QED 0.66
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)c(Cl)c2sccc21
InChIKey: GCGBSUZLNQNREE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 4.15, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Nc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: IOIZWUCZEASXMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.36, ALogP 5.42, HBA 6, HBD 2, PSA 81.13, QED 0.34
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1.Cl
InChIKey: DOZMROHHEVLPEI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 478.55, ALogP 3, HBA 7, HBD 3, PSA 117.71, QED 0.46
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: WPVJHWMAIWTPQH-WZHKBMRHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIWGSFPWVKVEMB-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 18683 nM (pChEMBL 4.730000019073486)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): COc1cccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)c1
InChIKey: HCRMONBJZIFRIR-CALCHBBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.48, ALogP 3.42, HBA 8, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnsc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: WWGYFGUZQDCDTE-ZZXKWVIFSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.51, ALogP 3.69, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2n1S(=O)(=O)c1ccccc1
InChIKey: ISTQRGZRHQCOQL-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.17, QED 0.58
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)c2ccc(F)cc2)CC4)cn1
InChIKey: IWVNGHIFTPGMQQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.5, ALogP 1.94, HBA 9, HBD 1, PSA 114.77, QED 0.48
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](C(=O)O)[C@@]1(C)C[C@H]2OCOC
InChIKey: WZIXHRNUHHQZKD-UKIYITPLSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 572.69, ALogP 2.92, HBA 10, HBD 2, PSA 131.37, QED 0.37
Compound (SMILES): CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O
InChIKey: ABBSYEVTZRYOEH-UVTDQMKNSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.39, ALogP 3.48, HBA 4, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): NC(=O)c1cc(-c2ccncc2Br)c[nH]1
InChIKey: ABQPSWBTYGJNRT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 266.1, ALogP 1.94, HBA 2, HBD 2, PSA 71.77, QED 0.87
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(Cc2ccc(F)cc2)C4)cn1
InChIKey: VZQMWTRMDBGERH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.52, ALogP 2.3, HBA 9, HBD 1, PSA 97.7, QED 0.5
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)n1
InChIKey: GJYYBRPTBQFCBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: VDXWNRXEYNGPST-NBZOZPKRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhesion assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1078.22
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-VIFPVBQESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: DHOXGBMDKCUQSL-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.38, ALogP 3.81, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cncnc4)cc3n2)C[C@H](C)O1
InChIKey: YTUMHZNWOGDSNT-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 9468 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.52, ALogP 2.6, HBA 9, HBD 0, PSA 76.5, QED 0.65
Compound (SMILES): COC(=O)CCCCCCCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: YWBLDPQUVDJYRR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 548.69, ALogP 5.24, HBA 8, HBD 2, PSA 118.45, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: QESCDVPTQCSNHI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.68, ALogP 4.43, HBA 10, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C(O)CO)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: DUHZVPSYQFMPGT-IAOCZYKWSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 730.89, ALogP 2.21, HBA 14, HBD 4, PSA 173.22, QED 0.19
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3sccc23)cc1
InChIKey: FLFGOZHEFLZZRQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.53, ALogP 4.25, HBA 7, HBD 3, PSA 98.83, QED 0.39
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MAGDIRHBMDBMBD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.48
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: ZUQSHQGUCXJKSV-QFIPXVFZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 584.79, ALogP 5.31, HBA 10, HBD 2, PSA 115.58, QED 0.27
Compound (SMILES): O=C(/C=C(\CO)c1ccccc1)c1ccccc1
InChIKey: YSDMFFBPTVKIEB-RVDMUPIBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 co-expressed in baculovirus infected Sf9 insect cells after 1 hr in presence of acetylated lysine substrate by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: GXKLVPQFIRWXQN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.03, ALogP 6.73, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: TWNWMDWWEMZXEH-LJAQVGFWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 10.87 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.68, ALogP 4.26, HBA 5, HBD 5, PSA 124.35, QED 0.12
Compound (SMILES): Cc1cc(C(=O)N2CC(Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)ccc1F
InChIKey: DBNZZRMTJNJPLM-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of biotin-fibronectin binding to human placental ruthenium-labelled BV-tagged alpha5beta1 integrin measured after 6 hrs by electrochemiluminesence assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 545.39, ALogP 4.77, HBA 4, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: OWFBNLPOAJDIGI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 521.62, ALogP 3.79, HBA 8, HBD 4, PSA 141.48, QED 0.17
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: WPVJHWMAIWTPQH-WZHKBMRHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIWGSFPWVKVEMB-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 4964 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): COc1cccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)c1
InChIKey: HCRMONBJZIFRIR-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.48, ALogP 3.42, HBA 8, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1
InChIKey: KRIXACWMNODMEB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 465.56, ALogP 4.53, HBA 9, HBD 2, PSA 123.92, QED 0.31
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: HDTCSYZQKDPDHW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)n1
InChIKey: GJYYBRPTBQFCBQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: VDXWNRXEYNGPST-NBZOZPKRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1078.22
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): CN(CC1CC1)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MIDNKUSPZWVIQR-OKILXGFUSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 363.49, ALogP 1.84, HBA 5, HBD 1, PSA 82.19, QED 0.81
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MAGDIRHBMDBMBD-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 493, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.48
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: ZUQSHQGUCXJKSV-QFIPXVFZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.79, ALogP 5.31, HBA 10, HBD 2, PSA 115.58, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at wild type human alpha4beta2 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: VDXWNRXEYNGPST-NBZOZPKRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1078.22
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfected in human Hela cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: RTLKDFQWSQARBW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in Baculovirus infected insect cells in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 342.4, ALogP 2.84, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: HDTCSYZQKDPDHW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: XGKULQQVQWCASY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM2B expressed in baculovirus infected Sf9 insect cells using H3K36me2 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: PCOXTICCITXRPL-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 598.82, ALogP 5.55, HBA 10, HBD 2, PSA 115.58, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: ABIIDXAYHQFYHP-OHZXJXDZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.49, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: OCOMTFATMRIOSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at recombinant human M5 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.95, ALogP 4.72, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: GYPFKQQJLPOFKF-NFGXINMFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 803.71, ALogP -0.73, HBA 7, HBD 10, PSA 274.5, QED 0.04
Compound (SMILES): Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2c1OCCO2
InChIKey: ASSMUHYHXZFLKM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.5, ALogP 2.79, HBA 8, HBD 1, PSA 71.7, QED 0.58
Compound (SMILES): Cc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: YJTFTQFUZXRAGN-SSEXGKCCSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Tissue Kallikrein (unknown origin) using H-D-Val-Leu-Arg-AFC as substrate
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 614.72, ALogP 5, HBA 7, HBD 3, PSA 137.67, QED 0.29
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12
InChIKey: YPPYEVMVSNICSZ-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 633.83, ALogP 5.49, HBA 11, HBD 2, PSA 128.47, QED 0.21