lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: JNUYJNUOJUUYFT-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.51, ALogP 0.32, HBA 10, HBD 2, PSA 136.03, QED 0.52
Compound (SMILES): Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1
InChIKey: CEHSVNYYAPNMFI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): CNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: RTIHEFJLMDWVJV-HNNXBMFYSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.58, ALogP 3.4, HBA 9, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2[nH]1
InChIKey: JSNVPUCVSWZZQB-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.42, ALogP 3.39, HBA 5, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): C=CC1CN(CCCCc2ccccc2)CCc2ccc(OC)cc21
InChIKey: RELAUZJYSYSZPY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.49, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(/C=C/c3ccccc3)o2)c1
InChIKey: YIEXHVPVWYOPCC-MDZDMXLPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT (unknown origin) using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.46, ALogP 4.39, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1
InChIKey: JHSCGTOSSCUERL-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 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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.5, ALogP 3.87, HBA 5, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)c(OC)c1
InChIKey: NRVPUHCHVDEJFH-KGENOOAVSA-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 381.51, ALogP 3.97, HBA 7, HBD 1, PSA 55.54, QED 0.5
Compound (SMILES): c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: WZDSAEDQRWUJTE-UHFFFAOYSA-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 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 306.39, ALogP 1.36, HBA 7, HBD 0, PSA 50.72, QED 0.84
Compound (SMILES): NCCn1c(C(=O)Nc2ccccc2)cc2sccc21
InChIKey: VEWCSDHHGSTPIR-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 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 285.37, ALogP 2.91, HBA 4, HBD 2, PSA 60.05, QED 0.77
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: FTGAOPZDJRWUTG-FRSZACSASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.37, ALogP 2.39, HBA 7, HBD 3, PSA 95.04, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccoc4)cc3n2)C[C@H](C)O1
InChIKey: QNSAHCOQIWDQOU-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 = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.5, ALogP 3.4, HBA 8, HBD 0, PSA 63.86, QED 0.67
Compound (SMILES): OCc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: RODZNGYLSLUAMI-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 407.48, ALogP 4.56, HBA 6, HBD 2, PSA 75.34, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(=O)CCl)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
InChIKey: PLXJVMQUYXVZPB-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.96, ALogP 4.59, HBA 7, HBD 2, PSA 109.34, QED 0.29
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NUDDGDNHFYMGJQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 631.63, ALogP 4.4, HBA 9, HBD 2, PSA 131.98, QED 0.28
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: FLRKPLFPBHNFLM-UUHFFZMRSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
InChIKey: YMIKXPUNLGDUTH-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 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.48, ALogP 4.17, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CNC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: PHCXCLUQKBHQJU-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 601.71, ALogP 2.68, HBA 10, HBD 3, PSA 137.08, QED 0.37
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)n1
InChIKey: XVSQCPXHQMSQEO-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.29, ALogP 2.86, HBA 5, HBD 2, PSA 93.62, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)c(Cl)[nH]1
InChIKey: DTEGIVVVIODVDU-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1.Cl
InChIKey: MCPNUUZVCBWGEB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.62, ALogP 4.41, HBA 6, HBD 2, PSA 99.69, QED 0.5
Compound (SMILES): Cn1cc(-c2ccncc2)cc1C(N)=O
InChIKey: STHMQNHNPQEJEN-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 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.23, ALogP 1.19, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(O)c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: LYAOGFDLXPWLNU-UHFFFAOYSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.4, ALogP 1.06, HBA 8, HBD 1, PSA 88.02, QED 0.88
Compound (SMILES): O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: AOUHSICIWMGARK-ICMABZSESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.57, ALogP 3.32, HBA 5, HBD 0, PSA 54.37, QED 0.39
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3cccc(C(=O)O)c3)c2cn1
InChIKey: YRUUNFHQHJGHTP-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.49, ALogP 5.19, HBA 5, HBD 4, PSA 116.24, QED 0.33
Compound (SMILES): Cn1cc(-c2cc(N)ncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: LTTBKIXEMZXGLB-QPJJXVBHSA-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 = 990 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.55, HBA 7, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)[nH]c(=O)c1C
InChIKey: KBPKNXJNAIWYOS-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 10 mins with enzyme followed by substrate addition measured after 1 hr by TR-FRET HTS assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.47, ALogP 3.46, HBA 7, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(N4CCOCC4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UNPZETDLJLTYRE-UHFFFAOYSA-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 = 4817 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.63, ALogP 0.44, HBA 10, HBD 0, PSA 91.34, QED 0.6
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=N/O)[C@@]1(C)C[C@H]2OCOC
InChIKey: ZUSNBPCAAVLMHE-CRYILYKCSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 571.71, ALogP 3.29, HBA 11, HBD 2, PSA 126.66, QED 0.17
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(F)c4)oc23)[C@H](O)C1
InChIKey: PZXBPUJVINVNLU-UUHFFZMRSA-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 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)c1
InChIKey: KXLRYMPSHOVNJE-CQQZRMNVSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1788.97
Compound (SMILES): O=C(O)c1ccccc1Sc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PISUJWDTMDZQPJ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.2, ALogP 4.72, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COC(=O)C1=C(Nc2ccc3ncccc3c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: QUZLAFQJJLYMAY-WQRHYEAKSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.41, ALogP 3.55, HBA 7, HBD 2, PSA 106.2, QED 0.3
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccccc1Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: WDNPBGHSZPCIJD-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.66, ALogP 5.44, HBA 8, HBD 2, PSA 118.45, QED 0.23
Compound (SMILES): COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccnc2c1
InChIKey: PQSUBHPSDPGUOS-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 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.57, ALogP 3.71, HBA 7, HBD 3, PSA 98.41, QED 0.38
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccn[nH]5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: DYHZGFJZLBGMJY-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.88, ALogP 6.07, HBA 4, HBD 3, PSA 103.89, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccccc4)cc3n2)C[C@H](C)O1
InChIKey: TUEDDGAJARRXKM-IYBDPMFKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 3.81, HBA 7, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIKey: CIDMKCITJFLYDG-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.95, ALogP 7.4, HBA 3, HBD 2, PSA 65.98, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncc(Cl)cc23)C1=O
InChIKey: MNGIMRBHILIORK-PXNMLYILSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 409.83, ALogP 4.04, HBA 6, HBD 2, PSA 93.31, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: WPUKUVWEENKYDH-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 510.43, ALogP 6.06, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2F)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: KWCKJKUOIWUTDQ-DHDCSXOGSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 379.35, ALogP 3.14, HBA 6, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC4CC3CO4)cc2)cn1
InChIKey: ZZZRHFQPNAABMT-QPJJXVBHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.5, ALogP 3.11, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1
InChIKey: CEHSVNYYAPNMFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): CNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: RTIHEFJLMDWVJV-HNNXBMFYSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.58, ALogP 3.4, HBA 9, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): CSc1sc(C(=O)Nc2ccon2)c2c1-c1sncc1CC2
InChIKey: GTCHOWGVVHHKBH-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.46, ALogP 3.93, HBA 7, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CN(C)C(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: JTMRWTFYOKVLOW-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 547.7, ALogP 5.36, HBA 7, HBD 2, PSA 112.46, QED 0.3
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2
InChIKey: YWEPDHYSJZIHIS-UHFFFAOYSA-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 p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2:3PS lipid substrate after 120 mins by ADP-Glo assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.37, ALogP 2.34, HBA 4, HBD 2, PSA 81.14, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2cc1OC
InChIKey: RPCSWMNAMGPZSE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin T expressed in insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 5.24, HBA 7, HBD 1, PSA 74.09, QED 0.4
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1
InChIKey: JHSCGTOSSCUERL-UHFFFAOYSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 391.5, ALogP 3.87, HBA 5, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: FTGAOPZDJRWUTG-FRSZACSASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 2.39, HBA 7, HBD 3, PSA 95.04, QED 0.37
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: FLRKPLFPBHNFLM-UUHFFZMRSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)n1
InChIKey: XVSQCPXHQMSQEO-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 277.29, ALogP 2.86, HBA 5, HBD 2, PSA 93.62, QED 0.59
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1)NO
InChIKey: KIAUDAJEMQMSHD-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.55, ALogP 3.86, HBA 9, HBD 4, PSA 146.95, QED 0.19
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-IBGZPJMESA-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 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(F)c4)oc23)[C@H](O)C1
InChIKey: PZXBPUJVINVNLU-UUHFFZMRSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)c1
InChIKey: KXLRYMPSHOVNJE-CQQZRMNVSA-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 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1788.97
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)NO)CC4)cn3)nc2n1C1CCCC1
InChIKey: GSYCCFZNJMBJAS-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.74, ALogP 3.88, HBA 10, HBD 3, PSA 148.82, QED 0.16
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LMHHLDISEZZCMW-NDEPHWFRSA-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 = 16.54 nM (pChEMBL 7.78000020980835)
Descriptors: MW 541.65, ALogP 3.87, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: ZQZRVLFBPXQREF-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me1 peptide as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-JKSUJKDBSA-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 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: WPUKUVWEENKYDH-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 510.43, ALogP 6.06, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1
InChIKey: CEHSVNYYAPNMFI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.94, ALogP 4.5, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): CNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: RTIHEFJLMDWVJV-HNNXBMFYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 459.58, ALogP 3.4, HBA 9, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): CSc1sc(C(=O)Nc2ccon2)c2c1-c1sncc1CC2
InChIKey: GTCHOWGVVHHKBH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.46, ALogP 3.93, HBA 7, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@H](c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1
InChIKey: QPWKXYZJANVPLF-DEOSSOPVSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of human KCNQ1/KCNE1 expressed in HEK293 cells assessed as reduction in slowly activating delayed rectifier cardiac potassium current by patch clamp electrophysiology method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.52, ALogP 4.35, HBA 5, HBD 1, PSA 84.84, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2cc1OC
InChIKey: RPCSWMNAMGPZSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Escherichia coli using histone H1 as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 5.24, HBA 7, HBD 1, PSA 74.09, QED 0.4
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: FTGAOPZDJRWUTG-FRSZACSASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.37, ALogP 2.39, HBA 7, HBD 3, PSA 95.04, QED 0.37
Compound (SMILES): COCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KQVAWOMGNFKYNP-PHIMTYICSA-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 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.42, ALogP 0.49, HBA 6, HBD 2, PSA 100.21, QED 0.76
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CC4)c3)ccc21
InChIKey: HETHIRVCVHMSMQ-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 496.66, ALogP 4.48, HBA 6, HBD 1, PSA 64.6, QED 0.54
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): CCCCN(C)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: WGAJDNFRQOWUQD-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 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.5, ALogP 2.23, HBA 5, HBD 1, PSA 82.19, QED 0.78
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)c1
InChIKey: KXLRYMPSHOVNJE-CQQZRMNVSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1788.97
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCSCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: AQMFOKWCFVBZJQ-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 527.62, ALogP 5.42, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: ZQZRVLFBPXQREF-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 H3K4me1 peptide as substrate preincubated for 15 mins with enzyme followed by substrate addition measured after 12 mins by Amplex Ultra Red reagent based HRP enzyme coupled assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: QGZOVUOHCCMRQN-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): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: WPUKUVWEENKYDH-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.43, ALogP 6.06, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2cc1OC
InChIKey: RPCSWMNAMGPZSE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A using histone H1 as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 5.24, HBA 7, HBD 1, PSA 74.09, QED 0.4
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: AOUHSICIWMGARK-ICMABZSESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.57, ALogP 3.32, HBA 5, HBD 0, PSA 54.37, QED 0.39
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: ZQZRVLFBPXQREF-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 10 mins with enzyme followed by substrate addition measured after 1 hr by TR-FRET HTS assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CC(C)c1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: QGZOVUOHCCMRQN-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): CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: LUHGNQLUGTWNCL-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.59, ALogP 4.86, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: HBUAOMASWHOWJB-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.58, ALogP 3.67, HBA 9, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Sc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PISUJWDTMDZQPJ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.2, ALogP 4.72, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccn[nH]5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: DYHZGFJZLBGMJY-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.88, ALogP 6.07, HBA 4, HBD 3, PSA 103.89, QED 0.3
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIKey: CIDMKCITJFLYDG-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.95, ALogP 7.4, HBA 3, HBD 2, PSA 65.98, QED 0.29
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO
InChIKey: VCIWHWASQAFMAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 445.57, ALogP 2.59, HBA 6, HBD 2, PSA 99.6, QED 0.56