lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) transfected in human HEK293 cells cotransfected with CAGA reporter encoding luciferase by Dual luciferase reporter gene assay
Measurement: IC50 = 3297 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 (150 to end residues) incubated for 40 mins in presence of ATP by scintillation based radiometric LeadHunter assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition and measured after 45 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A (unknown origin)
Measurement: IC50 = 2424 nM (pChEMBL 5.619999885559082)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FONGTJKKNAMZRQ-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.69, ALogP 6.75, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cn1
InChIKey: HCUHUHYJALOPBO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 3.57, HBA 6, HBD 0, PSA 66.36, QED 0.72
Compound (SMILES): COc1ccccc1-n1cc(CNC(=O)c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)nn1
InChIKey: DPLVQCUQXLMXIR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 646.64, ALogP 4, HBA 11, HBD 2, PSA 154.63, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1
InChIKey: RBOXUDKSWVRHER-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV GT-3a NS3/4A protease measured by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.41, ALogP 5.96, HBA 5, HBD 2, PSA 88.16, QED 0.36
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1
InChIKey: JIEBHKJKDRMVCK-NSHDSACASA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 411.91, ALogP 4.91, HBA 5, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)cc4)cc3)ccc12
InChIKey: AIAPDAKQHMWDTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 417.44, ALogP 3.11, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(N(C)C(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: HMKFRAYLGXXVTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.5, ALogP 4.02, HBA 6, HBD 3, PSA 144.57, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RXFUTTKISACZCN-AKRNDEEESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.429 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3730.23
Compound (SMILES): Cc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: CJDJFXSLLYQBOD-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.6, ALogP 3.92, HBA 7, HBD 4, PSA 156.6, QED 0.24
Compound (SMILES): C[C@H](CCC1(O)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XDUQIOJDOPDMHF-SZFRISSFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.65, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCN(C)CC4)CCCC5)n3)cc2F)cn1
InChIKey: LFXAXDPRBGLNHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 5.53, HBA 8, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OC(F)F)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UYOIRNOXDKRDHY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.45, ALogP 4.69, HBA 7, HBD 1, PSA 103.3, QED 0.36
Compound (SMILES): CCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIKey: LUQKXAUEQLCNBP-ZIAGYGMSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.43, ALogP 1.34, HBA 7, HBD 2, PSA 91.21, QED 0.86
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl
InChIKey: AZPDJGLJPDRCDQ-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9JHF9
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced TNFalpha production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.29, ALogP 6.27, HBA 2, HBD 3, PSA 73.57, QED 0.32
Compound (SMILES): Cc1cc(C)c(CN[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZWORMVYVKYYCBU-GKRYNVPLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 603.72, ALogP 3.57, HBA 8, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCC(N)=O)cc3OC(C)C)cc2OCC(C)C)cc1OCC(C)C
InChIKey: BCCQTEQCTPPZMW-JEWOZGQDSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction by fluorescence anisotropy
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 3006.33
Compound (SMILES): CCS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: SIKZOJIFMBUYSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/untagged Cyclin A2 (174 to 432 residues) using GST-tagged pRB as substrate preincubated overnight followed by 8 hr dialysis and subsequent substrate addition and measured after 15 mins by ADP-glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.52, ALogP 3.85, HBA 7, HBD 2, PSA 109.86, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C2CCCCC2)n1
InChIKey: LNENBIKERDLSCA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1
InChIKey: FZYPHLOQWLUOKM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.49, ALogP 5.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): CCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: CGFZBZQAMCKWGV-WSOYEBOPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.6, ALogP 6.66, HBA 4, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN(C)C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: BDDOINWKYDXFNP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: FHACYTRKYWYOHP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using 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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 511.67, ALogP 2.64, HBA 6, HBD 2, PSA 89.95, QED 0.51
Compound (SMILES): OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: LTPABOINPMWTKU-BHUSIORFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate in presence of [3H]SAM preincubated for 20 mins followed by [3H]SAM addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.84, ALogP 0.55, HBA 9, HBD 4, PSA 123.04, QED 0.58
Compound (SMILES): CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZYQOFJMYFTVXSE-ODOYRXLASA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.5, ALogP 1.6, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3c(NC(=O)c4c(Cl)cccc4Cl)cnn3C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: MWIIYTBVFDPJRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.5, ALogP 3.69, HBA 7, HBD 3, PSA 142.5, QED 0.33
Compound (SMILES): Cl.Cl.NC(=O)c1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIKey: MCWRALUVKYGJNT-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 598.65, ALogP 5.13, HBA 6, HBD 4, PSA 114.71, QED 0.21
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FONGTJKKNAMZRQ-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.69, ALogP 6.75, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)cc4)cc3)ccc12
InChIKey: AIAPDAKQHMWDTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 417.44, ALogP 3.11, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: VYGVLHBRKJFFMR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.34, ALogP 2.4, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): C[C@H](CCC1(O)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XDUQIOJDOPDMHF-SZFRISSFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.65, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl
InChIKey: AZPDJGLJPDRCDQ-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9JHF9
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced IL-6 production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.29, ALogP 6.27, HBA 2, HBD 3, PSA 73.57, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: SIKZOJIFMBUYSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to recombinant human CDK2/CyclinA by SPR assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.52, ALogP 3.85, HBA 7, HBD 2, PSA 109.86, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C2CCCCC2)n1
InChIKey: LNENBIKERDLSCA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1
InChIKey: FZYPHLOQWLUOKM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.49, ALogP 5.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): CCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: CGFZBZQAMCKWGV-WSOYEBOPSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92696
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 568.6, ALogP 6.66, HBA 4, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN(C)C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: BDDOINWKYDXFNP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: LTPABOINPMWTKU-BHUSIORFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate assessed as inhibitory constant in presence of [3H]SAM measured upto 120 mins by jump dilution experiment based assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 418.84, ALogP 0.55, HBA 9, HBD 4, PSA 123.04, QED 0.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C(F)(F)[C@@H](/C=C/CCS)NC1=O
InChIKey: KWYJMURUTYYRHS-SOPVHIDDSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 531.68, ALogP 2.16, HBA 8, HBD 4, PSA 112.55, QED 0.35
Compound (SMILES): Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(C(=O)NO)cn4)n3)CC2)cc1
InChIKey: DSDPQMCYEOZWTA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in Sf9 cells using Ac-peptide-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.5, ALogP 2.3, HBA 9, HBD 2, PSA 120.51, QED 0.42
Compound (SMILES): Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: VYGVLHBRKJFFMR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 324.34, ALogP 2.4, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN(C)C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: BDDOINWKYDXFNP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(F)c[nH]c3=O)nc21
InChIKey: PFZGZCZIXCGFEY-MRVPVSSYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.33, ALogP 1.83, HBA 7, HBD 3, PSA 121.35, QED 0.49
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZYQOFJMYFTVXSE-ODOYRXLASA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in HEK293 cells assessed as reduction in glycine-induced whole cell currents by patch-clamp technique
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 405.5, ALogP 1.6, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZYQOFJMYFTVXSE-ODOYRXLASA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.5, ALogP 1.6, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCN(C)CC4)CCCC5)n3)cc2F)cn1
InChIKey: LFXAXDPRBGLNHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 5.53, HBA 8, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: VYGVLHBRKJFFMR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.34, ALogP 2.4, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: VYGVLHBRKJFFMR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 324.34, ALogP 2.4, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCN(C)CC4)CCCC5)n3)cc2F)cn1
InChIKey: LFXAXDPRBGLNHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 5.53, HBA 8, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: VYGVLHBRKJFFMR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.34, ALogP 2.4, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCN(C)CC4)CCCC5)n3)cc2F)cn1
InChIKey: LFXAXDPRBGLNHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 5.53, HBA 8, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCN(C)CC4)CCCC5)n3)cc2F)cn1
InChIKey: LFXAXDPRBGLNHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.64, ALogP 5.53, HBA 8, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): CN(C(N)=O)[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: QJCDGEKIAAOBTM-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6R (unknown origin)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.43, ALogP 3.05, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1/C=N/NC(N)=O
InChIKey: OMJZETYPKHVJNK-IPPBACCNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 11.13 nM (pChEMBL 7.949999809265137)
Descriptors: MW 494.52, ALogP 3.62, HBA 7, HBD 4, PSA 166.3, QED 0.2
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cscn5)[nH]c4c3)nc12
InChIKey: BYPZVSQULFQSTK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.41, ALogP 3.41, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): O=C(Nc1cccc2cccnc12)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: ZSVCAUVHPPJSEF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.36, ALogP 3.63, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1
InChIKey: WOXWYMQYSSZYNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.65, ALogP 4.92, HBA 6, HBD 2, PSA 65.65, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)c2ccccc21
InChIKey: FVNQTIFQMVXLGJ-IUTFFREVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.53, ALogP 3.99, HBA 7, HBD 1, PSA 82.69, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1Cc1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1C(=O)NCCO
InChIKey: APZZNCAZIAUTLE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.03, ALogP 4.1, HBA 8, HBD 3, PSA 118.37, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RXSBTQSILAFLLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.63, ALogP 4.58, HBA 8, HBD 1, PSA 75.89, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)Oc1ccc(C(F)(F)F)cc1
InChIKey: YOYDAKHIZOWKOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 21380 nM (pChEMBL 4.670000076293945)
Descriptors: MW 412.35, ALogP 3.86, HBA 8, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): COc1ccc(-n2cc(Cn3ncc4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1
InChIKey: HBWYCOSZVRWGOP-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.11, HBA 7, HBD 1, PSA 90.1, QED 0.53
Compound (SMILES): CN1CCN(c2cc(Nc3nccc(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: VVPCLGYIXOHVOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 <= 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.58, ALogP 2.61, HBA 9, HBD 3, PSA 110.69, QED 0.48
Compound (SMILES): COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CCCC5)C4=O)ccc32)c(C(F)(F)F)c1
InChIKey: ZEYSCDZTWZRETO-QRVIBDJDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 530.57, ALogP 5.24, HBA 7, HBD 0, PSA 67.67, QED 0.39
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: CZSDSXBHSPVLMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 530.46, ALogP 3.56, HBA 6, HBD 1, PSA 95.08, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1
InChIKey: OMKIKZHXUWUGMI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.39, ALogP 4.72, HBA 7, HBD 1, PSA 99.41, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/Nc4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YJLWKFLPMPJFAE-SDFUBRKXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 541.99, ALogP 3.86, HBA 9, HBD 4, PSA 146.68, QED 0.18
Compound (SMILES): CSC(=S)N/N=C/c1cccc(C)n1
InChIKey: XOHDGENIENRBBG-UXBLZVDNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.34, ALogP 1.96, HBA 4, HBD 1, PSA 37.28, QED 0.47