lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4)c2C)cc1OCc1cccc(C#N)c1
InChIKey: XCQTVZVQMAWANH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 595.14, ALogP 6.54, HBA 6, HBD 3, PSA 95.41, QED 0.16
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(O)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ITPKAVKSJPIEAO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 386.22, ALogP 3.9, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: VXZHEHTYQPJJMH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 6337 nM (pChEMBL 5.199999809265137)
Descriptors: MW 922.13, ALogP 5.34, HBA 15, HBD 5, PSA 232.01, QED 0.05
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: DHVHCRYHUXVBAX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.53, ALogP 3.8, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): OC1CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)CC1
InChIKey: SKUGVHPMXFJXQX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 854.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: OKENRSAOABWGQG-WZKVZRAUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.53, ALogP 2.01, HBA 11, HBD 2, PSA 120.74, QED 0.51
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: FBPOTAKJJMHABF-XYFPIFFSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.55, ALogP 2.78, HBA 9, HBD 3, PSA 114.83, QED 0.45
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1COCC2
InChIKey: RAXSAOMTCOKDBJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.31, ALogP 3.59, HBA 4, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): O=C(O)C1CCCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: OHASWPQYHPTZCD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 536.05, ALogP 6.43, HBA 7, HBD 2, PSA 83.92, QED 0.29
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccoc1)CC2
InChIKey: SPZVVOHQYFXBCU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.8, ALogP 3.1, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(N3CCN(C(C)C)CC3)cc2)c1
InChIKey: MGWSWFHUOBSIBO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 549.7, ALogP 4.29, HBA 8, HBD 1, PSA 96.89, QED 0.44
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCCCCC4)c3)ncc2C#N)s1
InChIKey: MTJJCZRPNOKRPO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.59, ALogP 5.25, HBA 8, HBD 2, PSA 89.76, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UPRSNEUCMGKPCF-NWIFSNKWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1677.98
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CN5CC(C(=O)O)C5)c(OC)c4)c3C)c2C)ccc1CN1CC(C(=O)O)C1
InChIKey: GGYAWQLTANAFTB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 protein-protein interaction in human Jurkat cells overexpressing PD1 co-cultured with human Hep3B cells expressing PDL1 protein assessed as increase of TCR-mediated luminiscence measured after 6 hrs by NFAT reporter assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 620.75, ALogP 6.35, HBA 6, HBD 2, PSA 99.54, QED 0.2
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)C3)ccc21
InChIKey: FQBRACYEYPPCTD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN(C)C)cc2)c1
InChIKey: USOMOIFTHZOTFO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.59, ALogP 3.82, HBA 7, HBD 1, PSA 93.65, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: LCOLURQRVPFTDK-OGPSZWGSSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.47, ALogP 1.9, HBA 10, HBD 2, PSA 117.08, QED 0.53
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)C(=O)O)c(OC)c4)c3C)c2C)ccc1CNC(CO)C(=O)O
InChIKey: POJRSHKQPILWHL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 protein-protein interaction in human Jurkat cells overexpressing PD1 co-cultured with human Hep3B cells expressing PDL1 protein assessed as increase of TCR-mediated luminiscence measured after 6 hrs by NFAT reporter assay
Measurement: EC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 628.72, ALogP 4.39, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BFESRXFYMDMQQS-SPGPMCDCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1663.96
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCCC4)c3)ncc2C#N)s1
InChIKey: HQELVOAHMYHJLJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.56, ALogP 4.95, HBA 8, HBD 2, PSA 89.76, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(F)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CSZPQXUAUHAYCD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 388.21, ALogP 4.33, HBA 4, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(O)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ITPKAVKSJPIEAO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.22, ALogP 3.9, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: OKENRSAOABWGQG-WZKVZRAUSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.53, ALogP 2.01, HBA 11, HBD 2, PSA 120.74, QED 0.51
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: FBPOTAKJJMHABF-XYFPIFFSSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.55, ALogP 2.78, HBA 9, HBD 3, PSA 114.83, QED 0.45
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(N3CCN(C(C)C)CC3)cc2)c1
InChIKey: MGWSWFHUOBSIBO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 549.7, ALogP 4.29, HBA 8, HBD 1, PSA 96.89, QED 0.44
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCCC3.Cl
InChIKey: JLDMGBAIBUNEAW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN(C)C)cc2)c1
InChIKey: USOMOIFTHZOTFO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 3.82, HBA 7, HBD 1, PSA 93.65, QED 0.52
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-interaction with N-terminal biotinylated immobilized human BCL9 (350 to 375 residues) by SPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12
InChIKey: CBBZXHUFHIEZHP-QGZVFWFLSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 433.41, ALogP 3.75, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: BVUBLIHUYSRSFE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.41, ALogP 3.36, HBA 7, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin R1C domain (138 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin R1C domain (138 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): N=C(NO)c1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: WEMGUFBETKXSRV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human recombinant full length HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 3.85, HBA 5, HBD 4, PSA 102.09, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UPRSNEUCMGKPCF-NWIFSNKWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1677.98
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)O
InChIKey: SJGAOAJELVBEMC-GXRRDDRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1055.33
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DXEXNIHPNIWCDG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.42, ALogP 2.92, HBA 7, HBD 1, PSA 73.56, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BFESRXFYMDMQQS-SPGPMCDCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1663.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UPRSNEUCMGKPCF-NWIFSNKWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1677.98
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BFESRXFYMDMQQS-SPGPMCDCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1663.96
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)O
InChIKey: SJGAOAJELVBEMC-GXRRDDRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1055.33
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DXEXNIHPNIWCDG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.42, ALogP 2.92, HBA 7, HBD 1, PSA 73.56, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)O
InChIKey: SJGAOAJELVBEMC-GXRRDDRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1055.33
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DXEXNIHPNIWCDG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.42, ALogP 2.92, HBA 7, HBD 1, PSA 73.56, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)O
InChIKey: SJGAOAJELVBEMC-GXRRDDRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1055.33
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DXEXNIHPNIWCDG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.42, ALogP 2.92, HBA 7, HBD 1, PSA 73.56, QED 0.77
Compound (SMILES): O=C(NC1c2ccccc2Oc2cc(CC(F)(F)F)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DOBDETZVFYFXQU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.35, ALogP 5.12, HBA 3, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccsc3)c2)cc1
InChIKey: YOAWFEZESIGDKM-OWOJBTEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 322.39, ALogP 4.1, HBA 4, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn3cccc23)n[nH]1
InChIKey: FWJQLBLNLGDLIU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Boc-Lys(TFA)-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 4.77, HBA 8, HBD 4, PSA 126.02, QED 0.19
Compound (SMILES): c1cc(CN2CCOCC2)cc(Nc2nccc(NCCc3cnc[nH]3)n2)c1
InChIKey: FTIGOWUZQQHANO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.47, ALogP 2.43, HBA 7, HBD 3, PSA 90.99, QED 0.55
Compound (SMILES): O=C(CCc1ncc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YUXKBFIJGKYGNB-DPIUEXTMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1Cl
InChIKey: XESDYSFEWULBLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.23, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-BKTSAOQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 51.36 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2c(ccn2C)n1
InChIKey: XIEZMAUGHWKZDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to PI5P4Kgamma (unknown origin) by KINOMEscan analysis
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.46, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by ADAPTA assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: GHOCIVMLAZGKCO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human HDAC3 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.53, ALogP 5.19, HBA 4, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C(C)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ADQJTHBSZROYBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.6, ALogP 4.77, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCCOC)c4)nc32)c1
InChIKey: SRHREEZCKYAMCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human U-937 cells incubated for 4 hrs by Western blot assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 540.62, ALogP 5.12, HBA 9, HBD 2, PSA 120.26, QED 0.21
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@@H](C)N1
InChIKey: LWPPVRZWNRKLJH-OAGGEKHMSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O
InChIKey: JEJOJVXORKVRDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.37, ALogP 3.45, HBA 3, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: ZKZPHQPTGZBOHB-UHFFFAOYSA-N
Target: DCN1-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PH85
Assay: Binding affinity to DCN2 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 18760 nM (pChEMBL 4.730000019073486)
Descriptors: MW 542.05, ALogP 4.66, HBA 12, HBD 0, PSA 120.86, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: IIVCDBIBOGOXBU-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment of beta-arrestin2 to receptor by BRET-based beta-arrestin2 assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1020.2
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCC(=O)NO)s2)c(OC)c1
InChIKey: TWQBOHAJCMVISD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-GlyLys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.47, ALogP 2.62, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: AOMXASJNOXDGQS-MHORFTMASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.55, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: YTDWCUZDAXLKFU-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 485.6, ALogP 4.16, HBA 9, HBD 2, PSA 115.44, QED 0.41
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KZEBVSZDNUJETP-HFVQNJLVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 614.75, ALogP 6.52, HBA 5, HBD 4, PSA 116.34, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: HSRTVRBOFWARDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 605.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.39, ALogP 2, HBA 3, HBD 2, PSA 92.5, QED 0.9
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: LFRZWTUDQUJIOZ-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.26, ALogP 4.7, HBA 5, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-CAMZNCDDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1215.47
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: GCEDZTWELCPACO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 496.48, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: RTULGPVETKENAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 41.15 nM (pChEMBL 7.389999866485596)
Descriptors: MW 579.81, ALogP 6.73, HBA 6, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: KJDAPEOBMGLZBI-VXKWHMMOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 474.57, ALogP 1.57, HBA 8, HBD 2, PSA 107.76, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: BJBCVCPNYGJCHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 75.24 nM (pChEMBL 7.119999885559082)
Descriptors: MW 551.76, ALogP 6.3, HBA 6, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
InChIKey: CDWXREOLGKHQQP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 16.06 nM (pChEMBL 7.789999961853027)
Descriptors: MW 367.4, ALogP 2.71, HBA 5, HBD 4, PSA 103.6, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: RSQNWFQGKRBBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cells in presence of 1 uM PSB603 by NanoBRET binding assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.49
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: WCQVFUXKLAALTE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.42, ALogP 4.06, HBA 4, HBD 3, PSA 87.24, QED 0.31
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1
InChIKey: JSRSTHPRYBNVDX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.52, ALogP 5.21, HBA 6, HBD 1, PSA 70.84, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)OC(C)(C)C
InChIKey: ZOTJPWIOCKAMRG-MKICQXMISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.67, ALogP 4.45, HBA 8, HBD 2, PSA 93.06, QED 0.18
Compound (SMILES): Cc1c(C(=O)Nc2cnn([C@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)noc1-c1ccccn1
InChIKey: RYYCROZTNZWKDJ-CYBMUJFWSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 509.41, ALogP 6.14, HBA 6, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): COCCN(CCOC)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBXBKBULHNSKQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.49, ALogP 2.08, HBA 10, HBD 0, PSA 90.66, QED 0.45
Compound (SMILES): CC(=O)NCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: XBFHFSQZZHQPIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 432.44, ALogP 1.53, HBA 9, HBD 2, PSA 110.09, QED 0.54
Compound (SMILES): Cc1cc(I)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: SVLAHMNAIPTSSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 498.35, ALogP 5.43, HBA 5, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c12
InChIKey: ADSUFZBNRIJHHG-DNKSNICWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 510.47, ALogP 3.54, HBA 5, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 2499 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: NGPXAOWJBUFQFX-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.4, ALogP 4.31, HBA 6, HBD 2, PSA 98.83, QED 0.61
Compound (SMILES): O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIKey: FGPQIEDRTXLBES-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A-804598 from human P2X7 receptor expressed in HEK293 cell membrane by in vitro binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 497.93, ALogP 4.08, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIKey: HSYYLBRNKCHQFK-WELVUVILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 30 mins measured by TR-FRET assay
Measurement: IC50 = 20.88 nM (pChEMBL 7.679999828338623)
Descriptors: MW 742.99, ALogP 9.2, HBA 6, HBD 4, PSA 116.22, QED 0.03