lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(c3nccc(Nc4ccccc4C)n3)CC2)c1
InChIKey: RVMFHRKWAZCAST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 287.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.51, ALogP 4.24, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1C(C)=O)OC(C)(C)C=C2
InChIKey: VDEMYFZESGTBQM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.34, ALogP 3.31, HBA 6, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cc(F)c(F)c(F)c4)cccn3n1)C2
InChIKey: YYKXOUIMKJWSMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)[C@H](O)[C@@H]2O
InChIKey: FNBRRJMBTVMTJT-TZMCWYRMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.32, ALogP 1.47, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: PGZRCJXXOPPAOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 288.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.5, ALogP 4.37, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(N(C)C)nc4)cccn3n1)C2
InChIKey: JTZXPIQSOSMKQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.04, HBA 8, HBD 1, PSA 76.17, QED 0.55
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(Cc1ccc(-c3ccccc3)cc1)CC(C(=O)O)C2=O
InChIKey: WCAKRNHRTODWJW-HSTJUUNISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.57, ALogP 4.19, HBA 6, HBD 2, PSA 96.1, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1
InChIKey: ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: Q6PAJ1
Assay: Inhibition of BCR-ABL E255V mutant phosphorylation in mouse BaF3 cells incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.93, ALogP 4.98, HBA 3, HBD 2, PSA 71.09, QED 0.33
Compound (SMILES): O=C(NC1CCN(c2nccc(Nc3ccc(F)cc3)n2)CC1)c1ccc(F)cc1
InChIKey: NEBBTDSNFRYMNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 151.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.44, ALogP 3.9, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C(C)C)C3)nc12
InChIKey: PPCFNAVIMUQHPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.49, ALogP 4.59, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(CCCc1ccccc1)CC(C(=O)O)C2=O
InChIKey: IYAYGXLYWHDHIR-KKFHFHRHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 455.53, ALogP 2.96, HBA 6, HBD 2, PSA 96.1, QED 0.59
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: YFLOKCLJSQKUIO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 579.74, ALogP 3.68, HBA 8, HBD 2, PSA 103.28, QED 0.38
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1
InChIKey: FNRJTMUROZAOIB-HCGLCNNCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.55, ALogP 4.81, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-AFARHQOCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): CC(C)[C@@H]1/C=C/[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VTLYACZOFKLVKB-VHPXDQJFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4 hrs by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 557.65, ALogP -0.62, HBA 6, HBD 8, PSA 215.6, QED 0.08
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: SQGZNMICJPEXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.78, ALogP 2.42, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): CC(=O)N(C)c1cc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)on1
InChIKey: PPRDMLRHQKIIPP-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.84, ALogP 3.73, HBA 4, HBD 0, PSA 66.65, QED 0.82
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CC(=O)Nc1ncc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: QLABPIVJEQYEBQ-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.88, ALogP 4.18, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1
InChIKey: ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: Q6PAJ1
Assay: Inhibition of BCR-ABL T315I mutant phosphorylation in mouse BaF3 cells incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 453.93, ALogP 4.98, HBA 3, HBD 2, PSA 71.09, QED 0.33
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1
InChIKey: FNRJTMUROZAOIB-HCGLCNNCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.55, ALogP 4.81, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-AFARHQOCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CC(=O)Nc1ncc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: QLABPIVJEQYEBQ-VIFPVBQESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.88, ALogP 4.18, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: KHKLSMMMMRFDLK-NRFANRHFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1
InChIKey: YBBZZJRLVFMWIZ-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/N-terminal GST-tagged full length recombinant human HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.54, ALogP 4.51, HBA 6, HBD 3, PSA 101.82, QED 0.2
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: DDUMZIDIZMKBIB-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.38, ALogP 3.98, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JWTAVCCBRNOCAW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.39, ALogP 4.86, HBA 3, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CC(=O)Nc1ncc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: QLABPIVJEQYEBQ-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.88, ALogP 4.18, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CNC(=O)c1nc(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)cnc1N
InChIKey: ZXWFXYNECDHLJA-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 365.44, ALogP 2.15, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: VRIACVNCRMFMHQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/GST-tagged NCOR1 (397 to 503 residues) co-expressed in insect cells using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 623.78, ALogP 4.44, HBA 9, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): CCn1ncc2c1C(C)CC(Nc1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3n1)C2
InChIKey: TVOYUVMENVQSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.47, ALogP 4.87, HBA 6, HBD 1, PSA 60.04, QED 0.46
Compound (SMILES): CCn1ncc2c1CC[C@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C)C3)nc12
InChIKey: WUGWCTLQQHEWNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4cnn(C)c4C3)nc12
InChIKey: MHMUQRPVYRIHGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4C)cccn3n1)C2
InChIKey: JQCHKNXBVKZMLH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cc(F)c(F)c(F)c4)cccn3n1)C2
InChIKey: YYKXOUIMKJWSMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(N(C)C)nc4)cccn3n1)C2
InChIKey: JTZXPIQSOSMKQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.04, HBA 8, HBD 1, PSA 76.17, QED 0.55
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C(C)C)C3)nc12
InChIKey: PPCFNAVIMUQHPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.49, ALogP 4.59, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: YFLOKCLJSQKUIO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 579.74, ALogP 3.68, HBA 8, HBD 2, PSA 103.28, QED 0.38
Compound (SMILES): CCn1ncc2c1C(C)CC(Nc1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3n1)C2
InChIKey: TVOYUVMENVQSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.47, ALogP 4.87, HBA 6, HBD 1, PSA 60.04, QED 0.46
Compound (SMILES): CCn1ncc2c1CC[C@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C)C3)nc12
InChIKey: WUGWCTLQQHEWNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4cnn(C)c4C3)nc12
InChIKey: MHMUQRPVYRIHGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4C)cccn3n1)C2
InChIKey: JQCHKNXBVKZMLH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cc(F)c(F)c(F)c4)cccn3n1)C2
InChIKey: YYKXOUIMKJWSMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(N(C)C)nc4)cccn3n1)C2
InChIKey: JTZXPIQSOSMKQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.04, HBA 8, HBD 1, PSA 76.17, QED 0.55
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C(C)C)C3)nc12
InChIKey: PPCFNAVIMUQHPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.49, ALogP 4.59, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: YFLOKCLJSQKUIO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 579.74, ALogP 3.68, HBA 8, HBD 2, PSA 103.28, QED 0.38
Compound (SMILES): CCn1ncc2c1C(C)CC(Nc1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3n1)C2
InChIKey: TVOYUVMENVQSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.47, ALogP 4.87, HBA 6, HBD 1, PSA 60.04, QED 0.46
Compound (SMILES): CCn1ncc2c1CC[C@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C)C3)nc12
InChIKey: WUGWCTLQQHEWNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4cnn(C)c4C3)nc12
InChIKey: MHMUQRPVYRIHGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4C)cccn3n1)C2
InChIKey: JQCHKNXBVKZMLH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cc(F)c(F)c(F)c4)cccn3n1)C2
InChIKey: YYKXOUIMKJWSMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(N(C)C)nc4)cccn3n1)C2
InChIKey: JTZXPIQSOSMKQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.04, HBA 8, HBD 1, PSA 76.17, QED 0.55
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C(C)C)C3)nc12
InChIKey: PPCFNAVIMUQHPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.49, ALogP 4.59, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: YFLOKCLJSQKUIO-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 579.74, ALogP 3.68, HBA 8, HBD 2, PSA 103.28, QED 0.38
Compound (SMILES): CCn1ncc2c1C(C)CC(Nc1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3n1)C2
InChIKey: TVOYUVMENVQSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.47, ALogP 4.87, HBA 6, HBD 1, PSA 60.04, QED 0.46
Compound (SMILES): CCn1ncc2c1CC[C@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C)C3)nc12
InChIKey: WUGWCTLQQHEWNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4cnn(C)c4C3)nc12
InChIKey: MHMUQRPVYRIHGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4C)cccn3n1)C2
InChIKey: JQCHKNXBVKZMLH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cc(F)c(F)c(F)c4)cccn3n1)C2
InChIKey: YYKXOUIMKJWSMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(N(C)C)nc4)cccn3n1)C2
InChIKey: JTZXPIQSOSMKQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.04, HBA 8, HBD 1, PSA 76.17, QED 0.55
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4C(C)C)C3)nc12
InChIKey: PPCFNAVIMUQHPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.49, ALogP 4.59, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: GRIQHXARNGXXPH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 324.33, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)c(O)c1O
InChIKey: UPXHGXCRVGIYHF-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 336.27, ALogP 3.88, HBA 4, HBD 4, PSA 89.37, QED 0.53
Compound (SMILES): CCNC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1
InChIKey: KZOVGRHHJQWGNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 5990 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 360.5, ALogP 2.85, HBA 4, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3cc(F)cc(F)c3)c1-2
InChIKey: FZNNYTYDFCBWET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.56, ALogP 7.4, HBA 4, HBD 1, PSA 47.28, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(Cc4ccc(C#N)cc4)CC3)cc2oc1=O
InChIKey: NPBMASGVNYNLLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.47, ALogP 4.32, HBA 5, HBD 0, PSA 66.47, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: HPPHJKXAMLTMLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as decrease in PGE2 release after 10 mins by ELISA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 463.97, ALogP 3.92, HBA 8, HBD 0, PSA 99.11, QED 0.38
Compound (SMILES): O=C(C1CCOC1)N1N=CCC1c1ccccc1
InChIKey: MOWFVBLCRGVOHJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 244.29, ALogP 1.98, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncc(Cl)cc12
InChIKey: IJLSPWQHBOLPEZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.92, ALogP 3.99, HBA 5, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: CVBISMLQMSITLC-LJJJFKBDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1652.73
Compound (SMILES): CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(NCCN(C)C)ccn23)n1
InChIKey: NDTBSOSZQRAHBX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of recombinant human N-terminal His6-tagged full length PKG1alpha expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 3.61, HBA 7, HBD 2, PSA 70.38, QED 0.49
Compound (SMILES): Cc1cc(C(=O)O)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: ICQPRTWLYOPBCY-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.22, ALogP 1.5, HBA 4, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nccs1
InChIKey: RBSYPGWONVFRDB-FPYGCLRLSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.3, ALogP 2.01, HBA 8, HBD 3, PSA 149.38, QED 0.25
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3cccc(C(C)=O)c3)n2)cc1
InChIKey: PGLAZEBVAITZDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.47, ALogP 4.41, HBA 7, HBD 1, PSA 81.18, QED 0.34
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(N)c3)cc2)c1
InChIKey: PJISZTIOUZPTEW-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.42, ALogP 3.83, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)nc2c1
InChIKey: LFUODYJQQZZUOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.81, ALogP 3.03, HBA 5, HBD 1, PSA 75.6, QED 0.71
Compound (SMILES): CCN(C)C(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: MELHMEIZUNMIPM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.83, ALogP 2.6, HBA 5, HBD 0, PSA 59.61, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VJQTZOVBQVSIJJ-VDEHWKIFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.45, ALogP 1.5, HBA 8, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NS(=O)(=O)c2ccccc2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: MGBJAVCSOWQPJL-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 686.16, ALogP 5.38, HBA 7, HBD 3, PSA 138.51, QED 0.21
Compound (SMILES): Fc1cccc(C(CN2CCN(c3cnccn3)CC2)NCc2ccccn2)c1
InChIKey: AXYISTPQBOLRRQ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.48, ALogP 2.66, HBA 6, HBD 1, PSA 57.18, QED 0.67
Compound (SMILES): C[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: OHPHZNJGEVSWMX-LBPRGKRZSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.92, ALogP 4.77, HBA 5, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): N=C(N)NC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: ICORRWRAEWOINO-MRVPVSSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 246.08
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)cc1
InChIKey: XWZAUHLILQHSMS-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 543.69, ALogP 5.2, HBA 4, HBD 3, PSA 104.37, QED 0.28
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)NC1CC2CCC1C2
InChIKey: DLKZJBMUUOOTSV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.36, ALogP 1.64, HBA 5, HBD 1, PSA 72.7, QED 0.93