lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: OGBRMNPYWOVJQQ-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 635.7, ALogP 5.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(C)C
InChIKey: WFURAPCVZMOPKL-XBJFMILWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1262.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: RMPAEYMSFVUOJE-KCHLEUMXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S immunoproteasome beta 2 trypsin-like activity in human H226 cell using Z-LRR-aminoluciferin as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 381.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 594.75, ALogP 4.6, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: MQCXVHYEWNJWKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.35, ALogP 3.36, HBA 7, HBD 0, PSA 67.52, QED 0.68
Compound (SMILES): FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CCC1
InChIKey: CXXJPTXXNKELSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.33, ALogP 4.08, HBA 5, HBD 3, PSA 78.52, QED 0.66
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)c2)cc1
InChIKey: GGKYTKCGFFHJRU-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.66, ALogP 6.72, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCN(CC)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: BPQJQTHYSPRPBI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.4, ALogP 3.26, HBA 3, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: IGYWYLYPEQDROD-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 419.46, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): COCCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: SGVIYGVVOOCNSC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 543.58, ALogP 5.03, HBA 9, HBD 0, PSA 103.57, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CCN(CC)CCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: OAALMDPUOKFBAA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP -0.01, HBA 8, HBD 0, PSA 68.3, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: TVXNBKDMGAGSDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.46, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNCC[C@H]4O)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: AQVZXHYOEOSBLU-HZPDHXFCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.38, ALogP 2.65, HBA 6, HBD 4, PSA 109.65, QED 0.54
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
InChIKey: YUFNVLLHCODGFN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.98, ALogP 5.2, HBA 6, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: NQUHJTKYAOJHDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.52, ALogP 7.74, HBA 3, HBD 0, PSA 43.37, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4F)cc23)c1F
InChIKey: SINZFMFAFLUGOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.54, ALogP 3.07, HBA 7, HBD 3, PSA 164.97, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FNYPBZKSPJNLFS-FGSUIDRYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.69, ALogP 2.11, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)C(C)Cl)c4)n[nH]c3c2)c1
InChIKey: QZTKUNJERIUQBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 478.94, ALogP 5.07, HBA 5, HBD 3, PSA 105.34, QED 0.32
Compound (SMILES): CS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: XFHHYEOIODCSGJ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.92, ALogP 2.72, HBA 7, HBD 3, PSA 123.56, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: GZOCLBUOISXGFS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccccc3)nc12
InChIKey: XQLRYJBTUSYPJV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.35, ALogP 3.51, HBA 6, HBD 1, PSA 78.9, QED 0.61
Compound (SMILES): CN1CCN(c2nc3ncc(C#N)cc3n3cnnc23)CC1
InChIKey: YHVNTCSNXMQVCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 0.3, HBA 8, HBD 0, PSA 86.24, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)nn1C
InChIKey: GUFHKWBLCHDLAV-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.48, ALogP 3.91, HBA 7, HBD 3, PSA 96.34, QED 0.43
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
InChIKey: OKAOBGVZMJIPHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 4.6, HBA 7, HBD 0, PSA 89.06, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: YAXYWHNWXBAVGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 583.55, ALogP 5.73, HBA 9, HBD 3, PSA 131.48, QED 0.2
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3ccccc3OC(F)F)C(C)(C)C4=O)cn2)CCN1C(=O)CO
InChIKey: QBELGFUORSPKRN-GOSISDBHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 551.59, ALogP 3.76, HBA 8, HBD 1, PSA 99.1, QED 0.47
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccc(F)cc2)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BFRSSNKSUVHGBY-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.97, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): CC(NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O)=C1C(=O)CC(C)(C)CC1=O
InChIKey: RKOYJADHQBHGNU-PCZBZXESSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PDL1 (unknown origin) by SPR analysis
Measurement: Kd = 5670 nM (pChEMBL 5.25)
Descriptors: MW 1420.72
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O[C@@H](C)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21
InChIKey: IPAZEPBIOFZFEF-UZEWAWMVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in CHO cell membranes by GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.49, ALogP 2.88, HBA 7, HBD 2, PSA 125.15, QED 0.49
Compound (SMILES): Fc1ccc(Nc2ncnc3cc4c(cc23)OCCO4)c(F)c1Br
InChIKey: LPANFYRBKIKTDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.18, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): C#CCNC1CCc2c(OCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: DYZBMXLEOAZQTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.12, ALogP 5.75, HBA 5, HBD 1, PSA 32.67, QED 0.27
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: DSFJPTWEJDCCKX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.54, ALogP 4.69, HBA 7, HBD 3, PSA 118.96, QED 0.37
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc2n1
InChIKey: UUWCATADIUNULT-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 359.82, ALogP 2.04, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): COc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OCCN
InChIKey: UEDAXBZCRLISHC-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of recombinant SETD8 catalytic domain (unknown origin) (232 to 393 residues) expressed in Escherichia coli assessed as reduction in incorporation of [3H]-labeled methyl group into biotinylated H4 (1 to 24) peptide measured after 1 hr using [3H-SAM] by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.61, ALogP 3.25, HBA 8, HBD 2, PSA 88.77, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)c1ccccc1
InChIKey: SOQDSWCPJNRWBD-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.51, ALogP 3.94, HBA 7, HBD 4, PSA 99.17, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)C1
InChIKey: NJVMZQYUJOCBPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.53, ALogP 3.86, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): COc1c(F)cc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1F
InChIKey: SIBXOBSVOGRXDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.32, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN1CCCCC1
InChIKey: WAYSFTUYKKSABZ-KCQAQPDRSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.22
Compound (SMILES): O=C(Cn1cc(-c2ccc3cn[nH]c3c2)ccc1=O)c1ccccc1
InChIKey: KTGUINFYHCVGGL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 329.36, ALogP 3.27, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): N[C@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-JIHKLPAASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using full length BAD peptide substrate in presence of ATP at Km concentration
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GKZDIYSSZVNWOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 489.99, ALogP 5.44, HBA 6, HBD 2, PSA 102.9, QED 0.34
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(C)(=N)=N)c2)ncc1F
InChIKey: UGRBYBMJRWTFTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in sf9 cells using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 10504 nM (pChEMBL 4.980000019073486)
Descriptors: MW 421.45, ALogP 5.12, HBA 6, HBD 3, PSA 94.74, QED 0.51
Compound (SMILES): CCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Cl)cc1
InChIKey: SRTKLJHYHAVNCM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 470.04, ALogP 3.88, HBA 6, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: QUXDVTPBESAXFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 612.74, ALogP 3, HBA 11, HBD 2, PSA 127.87, QED 0.32
Compound (SMILES): C=CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: PJEPTYCBAHFMAA-LSDHHAIUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human wild type N-His tagged FGFR4 (460-802) using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.4, ALogP 3.95, HBA 8, HBD 2, PSA 107.37, QED 0.46
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccc2)CC1
InChIKey: KMPDUOAXELDMAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 424.94, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: KVCVABXBMSCWDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2852 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCCCC3)[C@@H](O)[C@H]1O
InChIKey: LZAGHJBHYHTZRO-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in arginine dimethylation of SmD1/3 after 48 hrs by Hoechst Stain/ CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 0.83, HBA 9, HBD 3, PSA 122.55, QED 0.71
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(OC)ccc32)nc1N
InChIKey: WSXKURSGXMUFAG-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.46, ALogP 2.92, HBA 9, HBD 2, PSA 134.41, QED 0.47
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: GMKNUHJUZFKQMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 576.38, ALogP 5.71, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)C1(O)O
InChIKey: SIHOECBIWVLNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 194.14, ALogP -0.55, HBA 5, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): O=C(N1CCOCC1)n1cc(-c2ccc3cn[nH]c3c2)ccc1=O
InChIKey: GZTWYYKSORZEEZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 324.34, ALogP 1.69, HBA 5, HBD 1, PSA 80.22, QED 0.74
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: BLONVLGYKLABHO-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human tagged FGFR2 using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 503.92, ALogP 2.29, HBA 9, HBD 2, PSA 116.6, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NC1CNC1)C1CCCC1
InChIKey: UUVRPRUYHKMBCC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.3, ALogP 2.22, HBA 3, HBD 4, PSA 82.26, QED 0.62
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: LUTUWNADHLKBGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.56, ALogP 3.47, HBA 9, HBD 2, PSA 109.34, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1c1ccc(Cl)cc1F
InChIKey: RCAFTMBACDZFOP-ZFWWWQNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.77, ALogP 3.02, HBA 2, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1
InChIKey: WWUHRAHHBCTRRW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 523.66, ALogP 4.41, HBA 7, HBD 2, PSA 117.28, QED 0.34
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nc2ccccc2s1
InChIKey: NWXKGGNFDDOYOU-MDWZMJQESA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of transport activity of human GLUT4 expressed in hexose transporter deficient W4000fgy1 erg4 yeast cells assessed as reduction in transporter-mediated [14C]-hexose uptake into cells measured after 10 mins by scintillation counting method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 385.43, ALogP 3.56, HBA 7, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): C=CC(=O)NC1CCC(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1
InChIKey: IQMPZJYDZWUWHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 531.75, ALogP 4.98, HBA 8, HBD 2, PSA 100.36, QED 0.37
Compound (SMILES): O=c1[nH]nc(-c2ccc(C3CC3)c(C(F)(F)F)c2)o1
InChIKey: NHYRDZBYWMXBAW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 270.21, ALogP 2.93, HBA 3, HBD 1, PSA 58.89, QED 0.91
Compound (SMILES): C[C@@H]1CC2NCC3c4cccc(=O)n4CC2C31
InChIKey: XJHYAVIQMMKYJG-MTXFGMJDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by radioligand competition analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 230.31, ALogP 1.19, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1)C1CCCCC1
InChIKey: WOKPNAGVNBXHHR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.58, ALogP 5.54, HBA 7, HBD 3, PSA 138.02, QED 0.27
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-QWRGUYRKSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CC(O)c1nccn1CCCc1ccc(-c2ccccc2)cc1
InChIKey: WBKYXOOBKLUJFE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 306.41, ALogP 4.24, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): COc1ccc([C@H]2CNC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-HZPDHXFCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(C(=O)NCC(O)CO)cc4)cc23)c1F
InChIKey: DFLAUZQTMHLJTJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.58, ALogP 2.37, HBA 8, HBD 5, PSA 174.37, QED 0.17
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3c2)c1
InChIKey: NXZXAVYRNORZOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.46, ALogP 5.29, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1csc2ccccc12
InChIKey: VJVSHSVLEVBQER-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1
InChIKey: ZQSZZKZNYSJZPR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 590.71, ALogP 6.93, HBA 6, HBD 4, PSA 114.62, QED 0.15
Compound (SMILES): Cc1ccc2occ(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: NOZXTWSXCFNMEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.46, ALogP 3.5, HBA 4, HBD 1, PSA 62.55, QED 0.76
Compound (SMILES): COc1cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)nc2ccccc12
InChIKey: GAAFXVBYENZECG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.51, ALogP 4.17, HBA 4, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): O=C(O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: FOKTYDOFGDMPCB-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.83, ALogP 3.14, HBA 5, HBD 4, PSA 102.93, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: JMVIDMZVTXZHKA-WKOQKXSESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 2.8, HBA 7, HBD 1, PSA 90.9, QED 0.54
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(I)cc3)cc12.[Br-]
InChIKey: SPPJEOARNDZWND-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.19, ALogP 3.73, HBA 1, HBD 0, PSA 13.11, QED 0.5
Compound (SMILES): CCc1cc(Nc2ncc(C(=O)NC)c(N[C@H](CO)c3ccccc3)n2)ccc1C#N
InChIKey: YBPNMUVFLXIRNQ-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 3.16, HBA 7, HBD 4, PSA 122.96, QED 0.44
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1
InChIKey: CHHFXKLWJHNWMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.28
Compound (SMILES): CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(NC(=O)c3cccnc3)cc2C12CCOCC2
InChIKey: NXVJXSYQDOMGPN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.55, ALogP 4.12, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)cc1OC
InChIKey: GEBDTLNMVKZFRC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 440.5, ALogP 4.03, HBA 6, HBD 4, PSA 125.57, QED 0.2
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)CC1
InChIKey: CKPQSSPVMWMOKG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.63, ALogP 4.52, HBA 6, HBD 2, PSA 79.97, QED 0.38
Compound (SMILES): CCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccncc4)c3)s2)CC1
InChIKey: TXTGAMLGBOIHAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human HGK using MBP as substrate assessed as residual activity by [gamma-33P]-ATP assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 395.53, ALogP 3.96, HBA 7, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): COc1cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: BUOCKZWWIHNYOU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 318.28, ALogP 3.9, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cccc(OC)c2)sc2c1C(C)CCC2
InChIKey: CAJLJVVOBCOMEU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.56, ALogP 5.18, HBA 5, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(Cl)cc34)cs2)c1
InChIKey: MOZODPRUGMSXPY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.96, ALogP 3.89, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): c1ccc(-c2cccc3ccncc23)cc1
InChIKey: RPKRABUEPOPVDF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by fluorescence polarization assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(NC3CC3)n2)CC1
InChIKey: MNYJBUBLCSETOV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 5245 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.49, ALogP 3.8, HBA 9, HBD 2, PSA 105.89, QED 0.54
Compound (SMILES): CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)C1
InChIKey: FZKQPRZULNOSBW-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.44, ALogP 4.41, HBA 5, HBD 2, PSA 80.63, QED 0.66
Compound (SMILES): CCC(=O)c1ccc(-c2cn(CCN3CCOCC3)nn2)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: BKFDXZRHUWJITL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells assessed as accumulation of substrate calcein-AM stain measured after 10 mins by fluorometric microplate reader assay
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.54, ALogP 3.23, HBA 9, HBD 1, PSA 119.56, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3CCO)nc1-c1cnn(C(C)C)c1
InChIKey: PHHFHRWXQDFKOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.48, ALogP 3.33, HBA 7, HBD 2, PSA 79.1, QED 0.68
Compound (SMILES): CC(C)C(/C=C1\NC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: YIOOYTASCMSTFZ-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.43, ALogP 3.8, HBA 3, HBD 3, PSA 91.06, QED 0.46
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: YOZIGRVBNKWGQI-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.93, ALogP 4.35, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1
InChIKey: LHKLKVMHBBGZPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 574.64, ALogP 4.83, HBA 8, HBD 4, PSA 142.12, QED 0.16
Compound (SMILES): CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIKey: IOOAKJXOWGDLDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of flag-tagged HER2 (unknown origin) extracted from Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.05, ALogP 5.76, HBA 7, HBD 1, PSA 62.75, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: JKAIIHVUZRLPKN-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 569.75, ALogP 7.57, HBA 6, HBD 2, PSA 70.67, QED 0.17
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN6CCCC6)c5)cc34)cc2c1
InChIKey: AAPDUJLOYISXLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.48, ALogP 4.76, HBA 4, HBD 2, PSA 73.49, QED 0.46
Compound (SMILES): O=C(c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1)c1cccs1
InChIKey: ZVLXZKPJQVEUKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.34, ALogP 6.09, HBA 4, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C#N)c2C1=O
InChIKey: GQSCUQJGEISXTB-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.49, ALogP 4.26, HBA 5, HBD 1, PSA 90.6, QED 0.53