lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CSC2CC(=O)N(CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)C2=O)NC(=O)CNC1=O
InChIKey: JJCTWZHUGUXGRG-UYRQCKRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 971.02, ALogP -8.39, HBA 17, HBD 13, PSA 424.6, QED 0.03
Compound (SMILES): Cn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)n1
InChIKey: WWSSAJMOUMFEBT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.28, ALogP 5.32, HBA 5, HBD 2, PSA 96.33, QED 0.44
Compound (SMILES): COc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3)CC2)nc1
InChIKey: CDLMIUHABDOHHW-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 2.76, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)cc3)n(-c3ccccc3)c(=O)c12
InChIKey: CNWCEEOZKSRXPX-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.51, ALogP 3.71, HBA 9, HBD 3, PSA 123.36, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)cn1
InChIKey: JRIYRWSDNGRCQP-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.53, ALogP 3.22, HBA 6, HBD 1, PSA 91.02, QED 0.68
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C(F)(F)F)C1CCOCC1
InChIKey: RVZZZYBBWDTHOO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.51, ALogP 4.39, HBA 6, HBD 2, PSA 96.8, QED 0.49
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFTSZFHCEJSZGM-PLEWWHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.53, ALogP 5.71, HBA 6, HBD 1, PSA 65.11, QED 0.41
Compound (SMILES): CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RDTWWOGVLSHQRK-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.6, ALogP 4.56, HBA 6, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): C/C1=C\[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C(C)C
InChIKey: JYENEFWTARBUPP-BCJWJASASA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 571.68, ALogP -0.23, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Cn1c(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cccc1=O
InChIKey: CEXGJBJPUFDWAH-FBSWEULCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(N[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: RYKSRXJRAKPITJ-MEMLXQNLSA-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 372.48, ALogP 4.19, HBA 6, HBD 2, PSA 78.56, QED 0.7
Compound (SMILES): Cc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: JNFVNWDQFKSBOK-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 = 0.148 nM (pChEMBL 9.829999923706055)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): Cn1cccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)c1=O
InChIKey: ZULSMIQPZXUJHT-FBSWEULCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) 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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(C)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: QJPFCTWXHGWXDA-INIZCTEOSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.52, ALogP 3.64, HBA 9, HBD 2, PSA 110.72, QED 0.4
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(Cl)c3)n(-c3ccccc3)c(=O)c12
InChIKey: WPVMCUDYRVHFCF-HNNXBMFYSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 487.95, ALogP 4.36, HBA 9, HBD 3, PSA 123.36, QED 0.34
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1O
InChIKey: WKNXXWJPLASOPL-KRWDZBQOSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): COc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3)CC2)nc1
InChIKey: CDLMIUHABDOHHW-UHFFFAOYSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.53, ALogP 2.76, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)cc3)n(-c3ccccc3)c(=O)c12
InChIKey: CNWCEEOZKSRXPX-INIZCTEOSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.51, ALogP 3.71, HBA 9, HBD 3, PSA 123.36, QED 0.37
Compound (SMILES): N#Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: VWDBOWHYYMADQM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 387.45, ALogP 2.07, HBA 8, HBD 3, PSA 150.44, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Cn1c(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cccc1=O
InChIKey: CEXGJBJPUFDWAH-FBSWEULCSA-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-CYBMUJFWSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): Cc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: JNFVNWDQFKSBOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): Cn1cccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)c1=O
InChIKey: ZULSMIQPZXUJHT-FBSWEULCSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1
InChIKey: JYJNRUFKUMSRIN-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.49, ALogP 0.04, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(C)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: QJPFCTWXHGWXDA-INIZCTEOSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.52, ALogP 3.64, HBA 9, HBD 2, PSA 110.72, QED 0.4
Compound (SMILES): COc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: RNQSYWWRXUJHPF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(Cl)c3)n(-c3ccccc3)c(=O)c12
InChIKey: WPVMCUDYRVHFCF-HNNXBMFYSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.95, ALogP 4.36, HBA 9, HBD 3, PSA 123.36, QED 0.34
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1O
InChIKey: WKNXXWJPLASOPL-KRWDZBQOSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCCC1=O)CC2)c1ccccc1
InChIKey: LRNXJAKOQFCAJB-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.59, ALogP 3.92, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)cc3)n(-c3ccccc3)c(=O)c12
InChIKey: CNWCEEOZKSRXPX-INIZCTEOSA-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/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.51, ALogP 3.71, HBA 9, HBD 3, PSA 123.36, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-DYVFJYSZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1
InChIKey: JYJNRUFKUMSRIN-KRWDZBQOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.49, ALogP 0.04, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-DYVFJYSZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: ZZVZXEXBPBANNT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: ZZVZXEXBPBANNT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/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: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: VNHURZWDNQYTCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.5, ALogP 5.15, HBA 6, HBD 1, PSA 65.11, QED 0.46
Compound (SMILES): CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LECDCPFYHWKXQN-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.54, ALogP 4.7, HBA 6, HBD 2, PSA 96.8, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NC2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: NSZVTUFQBOZSJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.53, ALogP 5.14, HBA 6, HBD 1, PSA 65.11, QED 0.64
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C(F)(F)F)C1CCOCC1
InChIKey: RVZZZYBBWDTHOO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.51, ALogP 4.39, HBA 6, HBD 2, PSA 96.8, QED 0.49
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFTSZFHCEJSZGM-PLEWWHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.53, ALogP 5.71, HBA 6, HBD 1, PSA 65.11, QED 0.41
Compound (SMILES): CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RDTWWOGVLSHQRK-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.6, ALogP 4.56, HBA 6, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: VNHURZWDNQYTCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.5, ALogP 5.15, HBA 6, HBD 1, PSA 65.11, QED 0.46
Compound (SMILES): CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LECDCPFYHWKXQN-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.54, ALogP 4.7, HBA 6, HBD 2, PSA 96.8, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NC2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: NSZVTUFQBOZSJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.53, ALogP 5.14, HBA 6, HBD 1, PSA 65.11, QED 0.64
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C(F)(F)F)C1CCOCC1
InChIKey: RVZZZYBBWDTHOO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.51, ALogP 4.39, HBA 6, HBD 2, PSA 96.8, QED 0.49
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFTSZFHCEJSZGM-PLEWWHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.53, ALogP 5.71, HBA 6, HBD 1, PSA 65.11, QED 0.41
Compound (SMILES): CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RDTWWOGVLSHQRK-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.6, ALogP 4.56, HBA 6, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: VNHURZWDNQYTCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.5, ALogP 5.15, HBA 6, HBD 1, PSA 65.11, QED 0.46
Compound (SMILES): CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LECDCPFYHWKXQN-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.54, ALogP 4.7, HBA 6, HBD 2, PSA 96.8, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NC2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: NSZVTUFQBOZSJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.53, ALogP 5.14, HBA 6, HBD 1, PSA 65.11, QED 0.64
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C(F)(F)F)C1CCOCC1
InChIKey: RVZZZYBBWDTHOO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.51, ALogP 4.39, HBA 6, HBD 2, PSA 96.8, QED 0.49
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFTSZFHCEJSZGM-PLEWWHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.53, ALogP 5.71, HBA 6, HBD 1, PSA 65.11, QED 0.41
Compound (SMILES): CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RDTWWOGVLSHQRK-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.6, ALogP 4.56, HBA 6, HBD 2, PSA 96.8, QED 0.48
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: VNHURZWDNQYTCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.5, ALogP 5.15, HBA 6, HBD 1, PSA 65.11, QED 0.46
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NC2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: NSZVTUFQBOZSJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.53, ALogP 5.14, HBA 6, HBD 1, PSA 65.11, QED 0.64
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFTSZFHCEJSZGM-PLEWWHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.53, ALogP 5.71, HBA 6, HBD 1, PSA 65.11, QED 0.41
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: XEQKPBUOQQCDKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 413.48, ALogP 5.18, HBA 5, HBD 1, PSA 69.28, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)C(C(=O)N/N=C/c1ccc(F)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: FWBQOZBRJWWAJN-OCHFTUDZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 525.49, ALogP 1.78, HBA 7, HBD 2, PSA 137.37, QED 0.28
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1cccn2ccnc12
InChIKey: BMCCDOGQEIQYKA-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 535.99, ALogP 4.82, HBA 6, HBD 1, PSA 96.67, QED 0.31
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@@H]1c1nccs1
InChIKey: URHNVEKBTOYPNA-JDITYXQVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.65, ALogP 5.17, HBA 6, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3
InChIKey: KLPAPRYWQRQOED-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 594.61, ALogP 3.32, HBA 8, HBD 1, PSA 112.4, QED 0.45
Compound (SMILES): Nc1n[nH]c(NCc2c(Cl)cccc2Oc2ccc(-c3ccccc3)cc2)n1
InChIKey: VPASDXYXORYAHL-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: Inhibition of SMOX (unknown origin) using spermine as substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by luminometer analysis
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.86, ALogP 5.11, HBA 5, HBD 3, PSA 88.85, QED 0.42
Compound (SMILES): NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: YIKCKVVILDHYSG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.35, ALogP 1.8, HBA 4, HBD 3, PSA 113.76, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nn[nH]n2)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: JUNJRTCINOMCFB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 509.38, ALogP 5.89, HBA 6, HBD 3, PSA 112.66, QED 0.27
Compound (SMILES): O=C(O)c1nonc1NCn1cnnn1
InChIKey: YYSXYGJJDMHKTD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to MBP-tagged recombinant STAT5b-SH2 domain (unknown origin) using carboxyfluoresceine-labeled phosphotyrosine octapeptide incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.14, ALogP -1.18, HBA 9, HBD 2, PSA 131.85, QED 0.64
Compound (SMILES): COC(=O)C[S@+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: NXNPWHYVQHPGKH-FTDQSSOUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.4, ALogP 3.54, HBA 6, HBD 2, PSA 103.62, QED 0.38
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: UBTCOVALQKCDAS-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 = 6512 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.59, ALogP 5.82, HBA 5, HBD 1, PSA 56.51, QED 0.5
Compound (SMILES): COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)c(OC)c1
InChIKey: JYIFYWJACLGHFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 521.73, ALogP 5.36, HBA 8, HBD 0, PSA 55.65, QED 0.28
Compound (SMILES): C#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIKey: SRWPMNYYSPDNFI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.47, ALogP 4.38, HBA 7, HBD 3, PSA 123.89, QED 0.4
Compound (SMILES): Cc1cc(O[C@@H]2CO[C@@H](C)C2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: VALFGZYIVIEKLS-FZMZJTMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 331.35, ALogP 2.73, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(SC)n2)cc1
InChIKey: LGACDJIYVJMGFB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.53, ALogP 3.95, HBA 7, HBD 0, PSA 69.9, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc([C@@]2(C(=O)Nc3nccs3)C[C@H]2C2CCCCC2)cc1
InChIKey: GSCWRMDHCYJPDA-PXNSSMCTSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometric method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.56, ALogP 4.02, HBA 5, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cccn2C)C2=C(CCCC2=O)N1
InChIKey: MGLPIYUDHRUIPE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.47, ALogP 3.94, HBA 4, HBD 2, PSA 63.13, QED 0.85
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4cc(F)cnc34)cc12
InChIKey: SEWTUAMNGASPPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: CFQVOFGUUZXJFV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.36, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1cccc(F)c1)C2
InChIKey: KCFDVNIFNJKLJL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 493.6, ALogP 3.23, HBA 5, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2cc(F)cc(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: DTTGIXZTOMYQLV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBKWBZVQFPCVHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 621.7, ALogP 5.68, HBA 5, HBD 3, PSA 93.78, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
InChIKey: RSDQYWPOMZZGPK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by flow cytometry
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.33, ALogP 6.26, HBA 1, HBD 1, PSA 36.1, QED 0.41
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)n1
InChIKey: PEGMEQCMRMUMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 472.55, ALogP 3.5, HBA 8, HBD 2, PSA 116.07, QED 0.42
Compound (SMILES): Cc1ncccc1-c1ccc(C(N)=O)cc1
InChIKey: KMBWHNHMOGVHOG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 212.25, ALogP 2.16, HBA 2, HBD 1, PSA 55.98, QED 0.83
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NVUMXRLYNYJQAO-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.29, ALogP 3.39, HBA 5, HBD 2, PSA 97.16, QED 0.65
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YQYPJWHEQVOQDW-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.84, ALogP 1.98, HBA 6, HBD 3, PSA 130.72, QED 0.39
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5ccc(F)cc5)CC4)cc3n2)cc1Cl
InChIKey: WLSFBPOCPDLOFD-OYRHEFFESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 509.03, ALogP 6.32, HBA 6, HBD 2, PSA 59.82, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccccc4)s3)nc(C)n2)CC1.Cl
InChIKey: VFBIUGMGMXXVRZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.52, ALogP 3.79, HBA 7, HBD 1, PSA 57.18, QED 0.73
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: PQKSGKOVSKUOPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.95, ALogP 3.33, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): CCOc1cc(C(=O)N(CC(=O)O)CC(=O)O)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc(F)cc3F)[C@@H](CC)N(O)C=O)o2)c1
InChIKey: GKBOXHJWFVZMHR-AOYPEHQESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 702.66, ALogP 2.91, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OC(=O)C(C)(C)C)cc3)cc2)CC1.Cl.Cl
InChIKey: UMGPSJZEAFGOHZ-DGVXSHAUSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.69, ALogP 6.12, HBA 5, HBD 1, PSA 53.01, QED 0.22