lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3ccc4ccccc4c3)CC2CN(C)C)c1
InChIKey: WHGHFXSCDZPJEE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.56, ALogP 3.69, HBA 4, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.[Br-].[Br-]
InChIKey: KMUQEAFREKKPCG-XJZDMYKTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 602.82, ALogP 5.17, HBA 5, HBD 0, PSA 72.49, QED 0.08
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: YOLVZOJWYFHBDZ-NCSHYYEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 4.18, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): N#CC(c1ccc(OC(F)F)c(OC2CCCC2)c1)c1ccc(Cl)nn1
InChIKey: RPMCETJRBWLDAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [3H]-cAMP from full-length recombinant human PDE4D7 by fluorescence polarisation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.79, ALogP 4.71, HBA 5, HBD 0, PSA 68.03, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(Cn2ncnc2-c2cccs2)cc1
InChIKey: AHVTWWQEZJQXBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 426.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 300.34, ALogP 2.17, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: QPYKOKWFFLREBN-GCJKJVERSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 513, ALogP 5.56, HBA 4, HBD 2, PSA 83.44, QED 0.38
Compound (SMILES): O=C(/N=c1\scc(-c2ccc(F)cc2)n1-c1ccccc1)c1cccs1
InChIKey: ZAKGJKWKBNFHGZ-XDOYNYLZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.47, ALogP 5.15, HBA 4, HBD 0, PSA 34.36, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: IMMBYDPVJVGKBP-YWMXUDJCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 4489.03
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: CBARNMHMGRVVLO-SRQXXRKNSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.47, ALogP 3.99, HBA 7, HBD 4, PSA 110.99, QED 0.53
Compound (SMILES): CN(C)C[C@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@]1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-AOMKIAJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 3564.5 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NCC(F)F)c2C#N)cc1
InChIKey: HWAWXNZKKSJVNR-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.56, ALogP 5.81, HBA 6, HBD 2, PSA 99.93, QED 0.28
Compound (SMILES): CCN(CC)c1nc2ccc(C(F)(F)F)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: RVTWZFXKPCJMAI-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.42, ALogP 4.95, HBA 5, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): NOCc1ccc(S(N)(=O)=O)cc1
InChIKey: DQGRYZFBJINKGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 202.24, ALogP -0.28, HBA 4, HBD 2, PSA 95.41, QED 0.66
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[n+]1c[nH]c(CC2COC(=O)C2)c1.O=C[O-].O=C[O-]
InChIKey: NVGQZXVHUJLLJB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 560.74, ALogP 4.52, HBA 4, HBD 1, PSA 83.35, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: UJLCFLMXSXBJMB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.55, ALogP 4.97, HBA 4, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NS(C)(=O)=O)nc2N2CCC3(CC2)CC3)n1
InChIKey: QEJRJBGBBKFHPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of recombinant GST-tagged human Eg5 assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.67, ALogP 1.95, HBA 9, HBD 3, PSA 163.35, QED 0.48
Compound (SMILES): CCC(C)C(NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(C)=O)C(N)=O
InChIKey: MKOVDTPPRNWRIR-PQFYITIMSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 727.82, ALogP -3.61, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C(C)C)c3)c2C)c1
InChIKey: SNSSRBZELQGYGM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.45, ALogP 3.97, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: KOIMKOZFASQDGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 2.89, HBA 7, HBD 3, PSA 132.27, QED 0.57
Compound (SMILES): CCC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: DDHPSZCCYBQSCZ-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.44, ALogP 3.48, HBA 6, HBD 2, PSA 80.55, QED 0.69
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1
InChIKey: OOFIVIGMUKFXHE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 74.79 nM (pChEMBL 7.130000114440918)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: BUTQOIKDMKIAMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 514.63, ALogP 4.88, HBA 9, HBD 2, PSA 107.53, QED 0.34
Compound (SMILES): COC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DQROQHBOGHHBRG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.38, ALogP 3.43, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): CCN(Cc1cc(C)n(CC2(C#N)CC2)c(=O)c1)c1ccc(F)cc1
InChIKey: DEKUOCRSJJSHDK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.41, ALogP 3.63, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): O=C(OCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: RNTBYVJGJXERSN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibition constant by scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.45, ALogP 3.8, HBA 5, HBD 0, PSA 45.92, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2c(OC)cccc2OC)c1C
InChIKey: NICLOWVEPUBBIS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): O=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
InChIKey: FVGQYMMEDQZFPR-SSEXGKCCSA-N
Target: Albumin (SINGLE PROTEIN), Mus musculus
UniProt: P07724
Assay: Binding affinity to mouse albumin assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 776.58, ALogP 6.07, HBA 7, HBD 5, PSA 183.24, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(Br)n2)cc1
InChIKey: DUJQFXYONMWKKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 925.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.11, ALogP 1.21, HBA 5, HBD 2, PSA 80.04, QED 0.66
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3CC[C@H]2CN3)n1
InChIKey: CYEKQONQZSCJHX-GJZGRUSLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 505.53, ALogP 3.51, HBA 8, HBD 2, PSA 97.2, QED 0.43
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccncc5)CC4)ncnc13)CCCC2
InChIKey: LWWJUPLADHFZFX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 387.49, ALogP 2.4, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(N)=O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: JOBWDKPNGJKGRV-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 631.86, ALogP 4.94, HBA 7, HBD 3, PSA 109.16, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(CC5CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: QTVNJKDDNWPPBS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.66, ALogP 3.5, HBA 10, HBD 2, PSA 104.34, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CAZYOEQAOTWMPB-MISNKYECSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been determined using substrate A101 (Zedira GmbH, Darmstadt, Germany), which is based on the N-terminal dodecapeptide of α2-antipiasmin. FXIIIa catalyzes by its isopeptidase activity the release of dark quencher dinitrophenyl at the original substrate glutamine position resulting in fluorescence increase (based on the N-terminal 2-aminobenzoyl fluorescent dye) (Oertel K, HunfekJ A, Specker E, Reiff C, Seitz R, Pasternack R, Dodt J. A highly sensitive fluorometric assay for determination of human coagulation factor XIII in plasma. Anal Biochem 2007; 367:152-8.)Briefly, 12 μL recombinant cFXIII-A2 (T027, Zedira GmbH, Darmstadt, Germany) or FXIII-A2B2 derived from human plasma (T007) (25 μg/mL) and 3 μL human α-thrombin (0.5 U/mL, T056, Zedira) were mixed with 270 μL assay buffer (50 mM Tris-HCl, 10 mM CaCl2), 150 mM NaCl, 5.56 mM glycine methyl ester, 5 mM DTT, pH 7.5) containing 55 μM A101 substrate. The mixture was incubated for 20 min at room temperature to activate FXIII. 15 μL of inhibitor solution (serial dilution from 1.25 μM to 1.25 nM) dissolved in DMSO/assay buffer were added, mixed and the kinetic measurement started after 3 min. Fluorescence emission was monitored at 418 nm (λex=313 nm) and 37° C. for 30 min using a CLARIOstar fluorescence micro plate reader (BMG Labtech, Ortenberg, Germany). For measurements without inhibitor, 15 μL of assay buffer/2% (v/v) DMSO were added. All measurements were performed in triplicate. The respective IC50 values were calculated by non-linear regression using the MARS software package (BMG Labtech).
Measurement: IC50 = 2919 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1064.25
Compound (SMILES): COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)c3ccc(O)c(OC)c3oc2c1
InChIKey: ALWFXBDNUMSZJP-ZMKOKQNLSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 450.4, ALogP -0.15, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5cc[nH]c5c4)n3)cc2)CC1
InChIKey: WHJBIHGNMMEXIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.4, ALogP 4.96, HBA 6, HBD 3, PSA 72.11, QED 0.38
Compound (SMILES): O=C(O)[C@H](CCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
InChIKey: DDOXVHFCWFATRN-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine APN using fluorogenic substrate H-Leu-AMC measured for 1 hr
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 438.52, ALogP 2.6, HBA 7, HBD 4, PSA 131.51, QED 0.28
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(CO)CO)nc2N2CCC3(CC2)CC3)c1)C(F)(F)F
InChIKey: WVFKLBXKVKFORP-INIZCTEOSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Binding affinity to KIF18A (unknown origin) by NMR based assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.62, ALogP 2.71, HBA 8, HBD 5, PSA 143.89, QED 0.29
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc13)CCCCC2
InChIKey: WMHPTFSUJWBSCV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.45, ALogP 2.58, HBA 7, HBD 0, PSA 91.19, QED 0.67
Compound (SMILES): CCO/C(O)=C(\C#N)c1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: OQWWPKBLSFNXQF-GZTJUZNOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.29, ALogP 2.35, HBA 7, HBD 1, PSA 119.89, QED 0.58
Compound (SMILES): C#CCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: KUXJYXPGYUJWCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.95, ALogP 6.49, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(C(=O)c5ccc(F)cc5)CC4)c3)n2)cn1
InChIKey: OPPZOXFJKGKBKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.52, ALogP 5.18, HBA 6, HBD 0, PSA 81.35, QED 0.38
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCN
InChIKey: OIYYETCFCIAZSC-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle.
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 427.91, ALogP 4.49, HBA 5, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1OC
InChIKey: BEPQKAFKFDCXTR-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): CC(=O)NC1CSCc2cc3cc(c2)CSC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NCC(C)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(CO)NC1=O
InChIKey: NATBJNOLJXJRBB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-d-VLK-AM as substrate assessed as inhibition constant by fluorescence plate reader analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1655.95
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])OCc1ccccc1.[Na+]
InChIKey: VFYODHDNARQKEF-SJZJPLIYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.58, ALogP 0.74, HBA 7, HBD 5, PSA 171.13, QED 0.27
Compound (SMILES): Cc1cnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc2c1
InChIKey: CECOLGNBXMBLOX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: QOQJVJROCYJTFE-VXKWHMMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant by Cheng-Prusoff equation analysis
Measurement: Kd = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.59, ALogP 1.84, HBA 5, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3cc(-c4cc(O)cc(O)c4CC=C(C)C)oc23)O1
InChIKey: YHQUYJYCQFUYJC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.57, ALogP 7.93, HBA 4, HBD 2, PSA 62.83, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OC(C)(C)[C@H]3c2ccccc2)cc1
InChIKey: VJVHZGPGBNUIKD-MHZLTWQESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): COc1ccccc1CCNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1
InChIKey: VUBLCPVKBQUOAL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.53, ALogP 3.13, HBA 8, HBD 2, PSA 115.49, QED 0.51
Compound (SMILES): Cn1cc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: VOOBHNLRKAMWSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.46, ALogP 3.09, HBA 9, HBD 3, PSA 135.16, QED 0.38
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: WGYIJLVIRQSKEY-QSWVLOPZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 524.56, ALogP 5.75, HBA 5, HBD 1, PSA 62.24, QED 0.44
Compound (SMILES): O=c1c2c(CO)ncn2c2ccccc2n1Cc1cccnc1
InChIKey: QKQHTYCAQMXZTP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 306.32, ALogP 1.58, HBA 6, HBD 1, PSA 72.42, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cn(CCCCCCn3cccc(/C=C/C(=O)NO)c3=O)nn2)c1
InChIKey: KPORKSKGJAFCSV-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.48, ALogP 2.76, HBA 8, HBD 2, PSA 125.83, QED 0.22
Compound (SMILES): COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4(F)CCCC4)c3)cc2nn1
InChIKey: HKRCUKAMVIATJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulator activity at rat M4 receptor by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.49, ALogP 5.15, HBA 6, HBD 0, PSA 65.72, QED 0.45
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)c(Cl)c1
InChIKey: NZUKZWUQQSCTRU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.77, ALogP 4.58, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2ccn3cnc(C)c3c2)Cn2nnnc2N1C
InChIKey: CUNABHOMQDFCOZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 324.35, ALogP 0.99, HBA 8, HBD 1, PSA 93.24, QED 0.76
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: KHPCXQUTYUWQPF-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.64, ALogP 2.69, HBA 5, HBD 7, PSA 154.46, QED 0.16
Compound (SMILES): CN(c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: OLZZLZAVQDAWFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 475.56, ALogP 1.49, HBA 10, HBD 1, PSA 126.49, QED 0.58
Compound (SMILES): O=C(Nc1cncc(Oc2ccccc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RLTOZIYWOZGTNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 374.4, ALogP 3.87, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: OVVSJGFSBOUTQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 437.55, ALogP 5.93, HBA 5, HBD 1, PSA 63.05, QED 0.37
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: MPTZCPVBMHMFLN-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 583.02, ALogP 2.17, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): CNC(=O)c1cc(CNC(=O)c2ccc3c(c2)c(COc2ccc4[nH]ccc4c2)cn3S(C)(=O)=O)cc(=O)[nH]1
InChIKey: VRQGZVGFCPUFBJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant His6 tagged SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 547.59, ALogP 2.49, HBA 7, HBD 4, PSA 155.15, QED 0.23
Compound (SMILES): CN1CCC[C@H](N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C1=O
InChIKey: MGEVBIDQMYTWFL-LNLFQRSKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.62, ALogP 4.62, HBA 4, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-PYCFMQQDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A-375 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): COC(C)CC(C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(OC)OC)ccn1
InChIKey: JVBXQJUJOCLPLK-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.65, ALogP 5.29, HBA 9, HBD 2, PSA 107.73, QED 0.16
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: XQNWEBDHUKPBFV-GHRIWEEISA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.5, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(F)ccc2OC1C(F)(F)F
InChIKey: GTNDIAXXKPYXIW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 263.15, ALogP 2.77, HBA 3, HBD 0, PSA 52.37, QED 0.44
Compound (SMILES): CO[C@H]1CC(=O)[C@]2(C)C1[C@H](OC(C)=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-OKRFFIPOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1
InChIKey: WBWADLLKNGUCBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphascreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CNC(=S)Nc1ccccc1
InChIKey: CLWNURLBTVRFAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.44, ALogP 2.96, HBA 3, HBD 3, PSA 61.85, QED 0.64
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)c1
InChIKey: QJGUAEWTHPWKAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.86, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: YAJKTHRIWKTLDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z-lyte assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1cccc(OC(F)(F)F)c1
InChIKey: ZWFMGNWSMUOSIJ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.38, ALogP 4.27, HBA 3, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): Cc1ccc(-[n+]2ccc3c4ccccc4n(C)c3c2)cc1
InChIKey: TYLORRYICLSBDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.36, ALogP 3.92, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CN(C)CCn1cc2c3c1CC=CC3C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: ZLLNKIXUTMPLHB-UNKBGUKKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.66, ALogP 3.88, HBA 4, HBD 1, PSA 60.82, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: KEIPNCCJPRMIAX-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 residues) expressed in baculovirus expression system using Poly- (Glu4:Tyr)-biotin as substrate incubated for 80 mins in presence of ATP by kinase glo method
Measurement: IC50 = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 418.46, ALogP 1.78, HBA 8, HBD 1, PSA 108.39, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: SSWRZDDBJSGSPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.4, ALogP 4.96, HBA 6, HBD 3, PSA 72.11, QED 0.38
Compound (SMILES): CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: MLTDYDQBGQSVJK-LSTHTHJFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.55, ALogP 3.12, HBA 4, HBD 3, PSA 85.92, QED 0.41
Compound (SMILES): CCC(=O)N(c1nc(-c2ccccc2)cs1)C1CCN(Cc2ccccc2)CC1
InChIKey: UMRYFRMGXALPQJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 405.57, ALogP 5.22, HBA 4, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCNCC2)cc1OC
InChIKey: FMBQMSIEMFICBN-IBGZPJMESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.58, ALogP 1.94, HBA 8, HBD 4, PSA 108.56, QED 0.45
Compound (SMILES): N[C@@H](CCCCS(N)(=O)=O)C(=O)O
InChIKey: PRONDDAHUBCYBW-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human recombinant ARG1 assessed as inhibition constant
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 210.25, ALogP -1.14, HBA 4, HBD 3, PSA 123.48, QED 0.48
Compound (SMILES): Cc1c(NC(=O)NCCN2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: FSZALWOMKKPDGK-RGEXLXHISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by ELISA assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.54, ALogP 3.25, HBA 9, HBD 2, PSA 148.58, QED 0.27
Compound (SMILES): COc1cc(N(C)CCCO)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
InChIKey: UUFRGRCHCSZSNP-XMHGGMMESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.53, ALogP 3.12, HBA 5, HBD 1, PSA 56.25, QED 0.56
Compound (SMILES): O=S(=O)(O)Nc1ccc(CNc2nc(-c3cccs3)cs2)cc1
InChIKey: IRVAHGJBKPQHBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin)
Measurement: IC50 = 25610 nM (pChEMBL 4.590000152587891)
Descriptors: MW 367.48, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(Cn2cnc3c(NC(=O)c4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: CLIXWGHODIYTCM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at human FXR expressed in Huh-7 cells in presence of CDCA by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.5, ALogP 5.33, HBA 4, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): Cc1n[nH]c2cc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: XGQBWUPWPHJCNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 4.17, HBA 4, HBD 2, PSA 78.84, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc3ccccc3c1)c1ccncc12
InChIKey: RDMBYNWOAJKXAP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.39, ALogP 5.38, HBA 4, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: NPAWAMRXPHRVQY-WTVBWJGASA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of wild type human RAD51 expressed in Escherichia coli BL21-DE3 using 100 bp ssDNA probe as substrate assessed as prevention of D-loop formation preincubated for 5 mins followed by plasmid DNA addition and measured after 15 mins by agarose gel electrophoresis method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.51, ALogP 3.04, HBA 7, HBD 3, PSA 150.2, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)CNC3=O)[C@@H](C)n2nnnc2N1C
InChIKey: PLVWYHZJPZJXPX-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.36, ALogP 0.84, HBA 7, HBD 2, PSA 105.04, QED 0.84
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1
InChIKey: ARHDQQCWGCPBFW-XDJHFCHBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.5, ALogP 3.11, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): COc1cc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: HGIMTNAGLPWSHB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.92, ALogP 3.87, HBA 8, HBD 2, PSA 115.49, QED 0.55
Compound (SMILES): Cc1nc2ccc3sc(NC(=O)c4ccc5scnc5c4)nc3c2s1
InChIKey: OGXQCQYWBIOFNU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 382.5, ALogP 5.08, HBA 7, HBD 1, PSA 67.77, QED 0.46
Compound (SMILES): CCCCCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: UDCVBRKPBDQDKG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 522.69, ALogP 6.88, HBA 7, HBD 1, PSA 87.5, QED 0.25
Compound (SMILES): CC(C)C(O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: BURDQUKVCPYGRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.49, ALogP 3.2, HBA 7, HBD 2, PSA 89.43, QED 0.73
Compound (SMILES): O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1
InChIKey: DFULPGUTXZTYKA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using FITC-casein as substrate assessed as substrate hydrolysis preincubated for 60 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.47, ALogP 3.88, HBA 4, HBD 0, PSA 39.15, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cn1
InChIKey: VPRWXJPWZQZZGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)CCc3cccc(Cl)c3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: QPOHDSYISGKVTN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.96, ALogP 5.29, HBA 4, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4cccnc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JTEZYTUOBQISDP-CFNMNUOLSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Binding affinity to NTCP (unknown origin) assessed as inhibition constant
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 554.73, ALogP 4.85, HBA 6, HBD 3, PSA 125.82, QED 0.39