lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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)N[C@@H](CO)C(=O)NCC(=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
InChIKey: DVOPLOZNMYNSFQ-FUYGJAMISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3620.08
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: BZIRYGJWYVOQKT-XLNRJJMWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected Sf9 cells using histone H1 substrate in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 1.82, HBA 7, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: CCRMXUXRFLBUQY-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.41, ALogP 2.95, HBA 6, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length N-terminal GST His6 fused CDK9 (M1 to F372 residues/ N-terminal His6 tagged Cyclin T1 (M1 to K726 residues) expressed in sf9 cells using RBER-IRStide as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: HCUDIDGNSWYWHQ-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 pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: BZIRYGJWYVOQKT-XLNRJJMWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full length N-terminal GST-HIS6 fused CDK9 (M1 to F372 residues)/N-terminal HIS6-fused Cyclin-T1 (M1 to K726 residues) co-expressed in Sf9 cells using (YSPTSPS)2KK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 1.82, HBA 7, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JUGHNRPOVUAYQU-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 pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: CCRMXUXRFLBUQY-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.41, ALogP 2.95, HBA 6, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WVZOVKXSKLJEMQ-YBDGFBTASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 3742.24
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) incubated for 30 to 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: HCUDIDGNSWYWHQ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JUGHNRPOVUAYQU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: CCRMXUXRFLBUQY-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 (unknown origin) in IL-2 stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 394.41, ALogP 2.95, HBA 6, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) using RBER-IRStide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXEYAAMYAQFZGM-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 2506 nM (pChEMBL 5.599999904632568)
Descriptors: MW 555.6, ALogP 4.48, HBA 9, HBD 3, PSA 111.72, QED 0.22
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: CCRMXUXRFLBUQY-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 (unknown origin) in GM-CSF stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 394.41, ALogP 2.95, HBA 6, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)ccc1Cl
InChIKey: YUCYGMHGNFEUAG-ZBJSNUHESA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03282
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.31, ALogP 4.43, HBA 4, HBD 2, PSA 78.76, QED 0.47
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-XMHCIUCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) using RBER-IRStide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-XMHCIUCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-XMHCIUCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-XMHCIUCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3ncc(S(=O)(=O)N4CCC(C#N)(c5ccccc5)CC4)n3n2)cc1OC
InChIKey: JTIUFXNVJLHXRA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.58, ALogP 3.66, HBA 8, HBD 0, PSA 109.82, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)c(S(=O)(=O)NCCO)c1
InChIKey: HQKUBQPEPHLGAZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 497.4, ALogP 3.7, HBA 5, HBD 4, PSA 124.18, QED 0.38
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)c1
InChIKey: DSLCLPOCXCNRFO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.46, ALogP 2.88, HBA 8, HBD 2, PSA 124.5, QED 0.44
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCN(CCO)CC1
InChIKey: DBZBUYYDHCFRPY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.66, ALogP 3.05, HBA 7, HBD 3, PSA 83.81, QED 0.32
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: IFUOBHMVWSKKKO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.65, ALogP 7.38, HBA 4, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)n2ccnc2c1
InChIKey: LOXXGOTZFVTWRU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 459.58, ALogP 3.84, HBA 8, HBD 1, PSA 79.83, QED 0.38
Compound (SMILES): O=C(NCC(CC1CCOCC1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: KWWJAPGGMKHGFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 517.03, ALogP 4.84, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2cccc3ccccc23)c1
InChIKey: FSAPKGGWSCLGCG-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.85, ALogP 6.11, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FSXIBBYWVGWQJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.53, ALogP 0.53, HBA 8, HBD 0, PSA 85.37, QED 0.69
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIKey: VOCWMGRIYMFSCC-IVJJYCIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.55, ALogP 2.2, HBA 8, HBD 1, PSA 124.04, QED 0.35
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3C4CN(C5CCOCC5)CC34)c2n1
InChIKey: MFSOMEXJBQJRFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 382.51, ALogP 2.54, HBA 5, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccc2ccccc2c1
InChIKey: WBSLIKPRUCONCT-FRKPEAEDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 391.4, ALogP 3.89, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: VWEOXSRZIMDWEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 464.59, ALogP 4.23, HBA 4, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: PTVWVCRKRNXQCM-RUZDIDTESA-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 assay1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 542, ALogP 4.6, HBA 6, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: BRFIYWZYWCKGBC-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OC4CCCC4)c3)sc2C1
InChIKey: KXBQGFFKQPZDLY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 613.76, ALogP 6.21, HBA 9, HBD 1, PSA 124.13, QED 0.33
Compound (SMILES): COc1cc(NCc2ccc(C#N)cc2)ccc1C(=O)C(C)c1ccccc1F
InChIKey: DXTLYFHTIAJXLP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.44, ALogP 5.3, HBA 4, HBD 1, PSA 62.12, QED 0.56
Compound (SMILES): COc1ccc(C(Cc2ccccc2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: DUNGARWRETVMNY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.55, ALogP 6.11, HBA 5, HBD 0, PSA 53.99, QED 0.38
Compound (SMILES): O=C(CCCCCc1cccc(Cl)c1)N1CCOC1=O
InChIKey: XNQIFNVZSXXYRQ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat acid ceramidase expressed in HEK293 cells using N-lauroylceramide as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.77, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(C(C)C2(O)COC2)cc1
InChIKey: NKVCYARLQBRGJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in RBL1 cells assessed as reduction in LTB4 production using A23187-induced arachidonic acid as substrate preincubated for 2 hrs followed by A23187 addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 234.34, ALogP 2.75, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1OC
InChIKey: YAHULMMYPWZTOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 5743 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.49, ALogP 1.58, HBA 9, HBD 1, PSA 106.7, QED 0.67
Compound (SMILES): CCOc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIKey: SKUJGAAEAUWXHM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.54, ALogP 4.81, HBA 5, HBD 1, PSA 89.9, QED 0.5
Compound (SMILES): O=C(O)CCc1nc2cc3nc(CCC(=O)O)sc3cc2s1
InChIKey: RNLHVOCFLIRTNO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.39, ALogP 2.94, HBA 6, HBD 2, PSA 100.38, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C
InChIKey: NREDIDBJPFQPKQ-KHVQSSSXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.354 nM (pChEMBL 9.449999809265137)
Descriptors: MW 888.13, ALogP 8.91, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)c(Br)c1-c1ccccc1
InChIKey: IQLMMMGWBQPWOW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.27, ALogP 4.72, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): Cc1ccccc1CC(=O)Nc1ccn(Cc2ccccc2)n1
InChIKey: QZMUXWOFSPBIOL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCC[C@@H]1Nc2ccccc2N1CC(=O)N1CCCc2ccccc21
InChIKey: ZQTVSZMMLBCJCC-HXUWFJFHSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 335.45, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1c(Cc2cccc3ccccc23)cc(=O)n2c1SCC2C(=O)O
InChIKey: PPMCZEBJGJNUJF-UHFFFAOYSA-N
Target: Listeriolysin regulatory protein (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: P22262
Assay: Binding affinity to Listeria monocytogenes 6-His-tagged PrfA expressed in Escherichia coli BL21 (DE3) pLysS assessed as inhibition of protein binding with biotinylated hpt-DNA by SPR method
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 367.43, ALogP 3.33, HBA 5, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CN(C)C(=O)Cn1cc(Cl)c2ncc(-c3cccc(C(F)F)c3)cc21
InChIKey: CDXXGYBOTBOLGG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.8, ALogP 4.38, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
InChIKey: DRVBSSNYHGINLT-WUWQQMGQSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1678.98
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(OCC(=O)O)cc3)nc2c1
InChIKey: FEAPELHJFRQGFB-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.32, ALogP 5.67, HBA 6, HBD 2, PSA 110.89, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@@]3(CCCO3)CC2)cc1
InChIKey: SZKMWNPVSYCSDL-UILWBTOOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.54, ALogP 5.07, HBA 3, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5ccccc5o4)nc(N4CCOCC4)nc32)c1
InChIKey: JHWCBWQKHIXWPC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.46, ALogP 3.54, HBA 9, HBD 1, PSA 94.13, QED 0.44
Compound (SMILES): CCCCn1cc(-c2cc(C(=O)O)[nH]n2)c2ccccc21
InChIKey: BQPLHJZNDBABJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.33, ALogP 3.53, HBA 3, HBD 2, PSA 70.91, QED 0.75
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(O)c4ccccc43)cc2)n1
InChIKey: QBJJGWYSANHTJY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.42, ALogP 3.65, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1c1n[nH]c(=S)s1
InChIKey: BRPBTQZUUXUQHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.86, ALogP 3.63, HBA 5, HBD 1, PSA 48.99, QED 0.85
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: OAPQTETUQLZKAO-JLOFFHGFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 780.98, ALogP 4.85, HBA 9, HBD 3, PSA 169.44, QED 0.32
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIKey: KBHLNNQHHPFDSG-DBTFZPMKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma in human BMMSC cells assessed as induction of adiponectin production in presence of IDX adipogenic induction medium and measured on day 5 by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.48, ALogP 4.92, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: RFEGHSBZJMLRST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.59, ALogP 4.34, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIKey: VCKUIQTVATWJTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.48, ALogP 4.87, HBA 8, HBD 1, PSA 99, QED 0.38
Compound (SMILES): CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIKey: UKFBZCGDIKGSML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.55, ALogP 4.54, HBA 4, HBD 0, PSA 77.3, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: NWTRMAHYCPASNG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.32, ALogP 4.1, HBA 5, HBD 3, PSA 107.97, QED 0.45
Compound (SMILES): C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellular 2-HG levels was determined in cell lines expressing five different mutated IDH-1 proteins found in human cancers (R132H, R132C, R132G, R132L, R132S). The human fibrosarcoma cell line HT-1080 harbors a naturally occurring heterozygous IDH-1 R132C mutation. The human colorectal carcinoma cell line HCT 116 is wild type for IDH-1, but heterozygous mutations coding for IDH-1 R132H or R132C were introduced by knock-in into the endogenous IDH-1 gene locus. Finally, the human astrocytoma cell line U-87 MG is also wild type for IDH-1, but expression of five different mutated IDH-1 proteins was achieved by stable transfection.The parental HCT 116 line (colon) line does not produce high levels of 2-HG, but the variants used herein (X-MAN HCT-116 lines obtained from Horizon Discovery Ltd.) are engineered to knock-in a heterozygous mutation of either IDH-1 R132H or IDH-1 R132C. This recapitulates the cellular context in mIDH-1 cancer cells where there are both wild type and mutant IDH-1 subunits that together form a heterodimer that is responsible for the production of elevated levels of 2-HG. These modified lines can be used as models of IDH-1 mutant disease.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 501.56, ALogP 4.46, HBA 5, HBD 3, PSA 103.25, QED 0.36
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cccc(C)c2)CC1C1CC1
InChIKey: FZNCQMWZSBFVMI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.44, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c(O)c1
InChIKey: QRPKRIBNVANEOZ-RGOAUWMISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 169.61 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.38, ALogP 2.27, HBA 5, HBD 3, PSA 82.95, QED 0.51
Compound (SMILES): CCc1c(Br)c(C(=O)NCc2ccccc2OCC(F)(F)F)nn1-c1ccccc1
InChIKey: UZGGBAAMXIVZRZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.3, ALogP 5.07, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3C)cc1
InChIKey: RLYYGKYMTZUOEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 377.49, ALogP 4.36, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2nccs2)cc1
InChIKey: ADZXNDAYWRNAKE-QGZVFWFLSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.9, ALogP 3.7, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: FELMACAEBYKKOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 358.49, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCCC1
InChIKey: LCZUOXPDOGJHTF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): Cc1cc(-c2nnc(CNC(=O)c3ccccc3)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
InChIKey: YLBHZDNSEIZEBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.44, ALogP 3.33, HBA 6, HBD 2, PSA 117.95, QED 0.44
Compound (SMILES): CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIKey: KJLMLQMGEUJKSI-JJIBRWJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.56, ALogP 2.65, HBA 7, HBD 1, PSA 110.35, QED 0.32
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(Cl)c32)c1
InChIKey: RQQBSKLEQRCHFA-JHOBJCJYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 609.99, ALogP 4.86, HBA 6, HBD 1, PSA 115.63, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCc1ccccc1)CC2
InChIKey: NJJIHOBVYYTMMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.37, ALogP 2.73, HBA 4, HBD 1, PSA 66.61, QED 0.7
Compound (SMILES): CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1
InChIKey: HRQHSTLPOXMFJM-KWQFWETISA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 236.34, ALogP 1.97, HBA 4, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: ZKPSTNOENWFZGP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 354.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccc(Br)nn3)cc2c1
InChIKey: QYOQIVUTBJSTIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 333.14, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4ncc[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: BAKZCLXZBMYRGA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.41, ALogP 2.13, HBA 8, HBD 2, PSA 96.78, QED 0.54
Compound (SMILES): COc1cccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c1
InChIKey: MWWTVXPXKVNFDK-PTNGSMBKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta5 chymotrypsin-like activity in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 2.96, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F
InChIKey: CQEIDBVNJDOWJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 568.64, ALogP 1.47, HBA 14, HBD 1, PSA 133.86, QED 0.26
Compound (SMILES): C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: CEKUPWBAYYTRDS-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.4, ALogP 4.17, HBA 6, HBD 1, PSA 101.04, QED 0.55
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: HZMIGXHURLBNOL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.36, ALogP 4.06, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3[nH]2)c(N2CCCCCC2)nc1N
InChIKey: YYMJBYORFXNXJN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 392.47, ALogP 2.21, HBA 6, HBD 5, PSA 149.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(C)C
InChIKey: KSTJAXMLNQATEQ-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2040.61
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)cc1
InChIKey: UNNPPPNJKLITOY-HAVVHWLPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.83, ALogP 4.81, HBA 4, HBD 1, PSA 65.25, QED 0.49
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CC(=O)O)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: IAKOJNBEPPCCFP-NGOKVRLYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.62, ALogP 7.95, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WTHDBTGFIKDFRU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 493.48, ALogP 4.66, HBA 6, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@H](C)C2)c(C)c1
InChIKey: WRONAJQPZWDYAR-CYBMUJFWSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 2.01, HBA 8, HBD 2, PSA 114.43, QED 0.68
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3N)nc(NC[C@@H](C)O)nc12
InChIKey: MNZASKMMULCGFG-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (M1 to L298 residues)/CyclinE1 (M1 to A395 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate by [gamma33P]ATP-based assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 355.45, ALogP 2.46, HBA 7, HBD 5, PSA 124.77, QED 0.41
Compound (SMILES): COc1ccc(-c2cn3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3n2)cc1
InChIKey: RRMWDKQEROGKDN-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.33, ALogP 5.72, HBA 5, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CCCC(=O)N/N=C/c2ccc(O)c(O)c2O)n(C)c1=O
InChIKey: HMWXVVMQRATDDB-OPEKNORGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.5, ALogP 0.69, HBA 13, HBD 5, PSA 189.14, QED 0.12
Compound (SMILES): CCCCn1cnc(CC(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1Cl
InChIKey: BVFFJAXDKBDMTI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Mus musculus
UniProt: P06804
Assay: Inhibition of mouse recombinant TNF-alpha binding to antibody preincubated for 30 mins followed by antibody addition measured after 2 hrs by ELISA
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 506.94, ALogP 5.34, HBA 8, HBD 2, PSA 118.7, QED 0.29