lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3cccc(OC)c3)cc2)[C@H]1NC(C)=O
InChIKey: APOJDKAWTMOBOC-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 496.6, ALogP 4.44, HBA 6, HBD 3, PSA 106.12, QED 0.4
Compound (SMILES): Cn1cc(NC(=O)c2ncn3ccc(N4CCC[C@@H](N)C4)nc23)c(C(F)F)n1
InChIKey: ZZEZSVVLJPMZNN-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 1.58, HBA 8, HBD 2, PSA 106.37, QED 0.7
Compound (SMILES): C#CCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GFDGNIOSUJXFOF-HAXDFEGKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 510.57, ALogP 0.16, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(F)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: QGKIINSCKDFRPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 388.31, ALogP 3.11, HBA 6, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccc([N+](=O)[O-])cc3n3cnnc23)CC1
InChIKey: SMQTVGHKSNQXEJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.32, ALogP 0.94, HBA 8, HBD 0, PSA 92.7, QED 0.51
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: AQIRLJIMBMOXCB-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 cells by microbeta scintillation analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.92, ALogP 5.63, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3C)cc12.[Br-]
InChIKey: WLMVDVYUSLOLGA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 250.32, ALogP 3.43, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: PVUULYDGMNRVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.83, ALogP 3.11, HBA 5, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): O=C1N=C(NCC2(CO)CC2)S/C1=C\c1csc(-c2ccccc2O)n1
InChIKey: YRIZYAMTGFEWTK-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 387.49, ALogP 2.85, HBA 7, HBD 3, PSA 94.81, QED 0.68
Compound (SMILES): Cc1[nH]nc(C(=O)Nc2ccc(CN3CCCC3)cc2)c1/C=C/c1cccnc1
InChIKey: JFVCMXKYNAPZSD-DHZHZOJOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.49, ALogP 4.13, HBA 4, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): Oc1ccc(CC2CCc3cc(O)ccc32)cc1
InChIKey: XGRXLJYMKZFZBV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COCCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OC
InChIKey: ZOEMYGXYNBNGJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 597.58, ALogP 6.38, HBA 9, HBD 2, PSA 120.48, QED 0.17
Compound (SMILES): O=CN(O)CCCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: OJYDBWNNEGWCLF-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 fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.47, ALogP 2.7, HBA 4, HBD 1, PSA 53.01, QED 0.35
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCN3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIKey: GBRMCMIAKFMCQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.53, ALogP 2.89, HBA 6, HBD 1, PSA 57.58, QED 0.66
Compound (SMILES): C#CCN(C)C(=O)c1cc2cc(C)ccc2n1Cc1ccc(OC)nc1
InChIKey: CSOZCXHRQQDTSD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 982.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.42, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIKey: RZYWYUIXWDWFIH-YPAWHYETSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: MAPGFLOHGFHEOG-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human cathepsin X expressed in Pichia pastoris assessed as residual activity using Abz-FEK(Dnp)-OH as substrate incubated for 30 to 45 mins by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 319.39, ALogP 2.61, HBA 7, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): COc1ccc(Nc2nccc(-c3c[nH]nc3-c3cccnc3)n2)cc1
InChIKey: ANTWQGSNXAZMBT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.38, ALogP 3.68, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ncccc12
InChIKey: LMQPRAUYEQZDEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT-1A receptor (unknown origin)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.62, ALogP 3.05, HBA 7, HBD 2, PSA 94.22, QED 0.38
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccc(F)cc2)n1
InChIKey: YZZHNSRJUWAOOK-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 316.32, ALogP 2.51, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): C[C@H](CCC(=O)OCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XPSGRGVPAJGBOB-RFPJQHHXSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-product formation using Gal-beta1-4Glc and CMP-NeuSAc incubated for 1.5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 767.88, ALogP 7.24, HBA 13, HBD 2, PSA 241.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)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)N1CCC[C@H]1C(N)=O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)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)N1CCC[C@H]1C(N)=O)C(C)C)C(=O)O
InChIKey: NSQLWUYUJHSYCC-OAJYDDDBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3142.98
Compound (SMILES): Cc1csc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: GMWJWQFNTNSPIV-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.68, ALogP 4.45, HBA 6, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC2CCC2)cc1
InChIKey: GLVOLZHPILFTLO-XGMIRAJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.6, ALogP 5.13, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Fc1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: HVHMUOGPMMMIMX-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.46, ALogP 5.61, HBA 4, HBD 3, PSA 65.63, QED 0.35
Compound (SMILES): Oc1ccc2scnc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIKey: YNJFTLBKDAEMQY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.44, ALogP 4.72, HBA 4, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Cl)cc1
InChIKey: BRVHTHJIFYTNJL-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.79, ALogP 2.32, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1
InChIKey: HHVFGSHKCLQRAL-VZNIDZRDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 654.57, ALogP -2.46, HBA 17, HBD 9, PSA 267.66, QED 0.12
Compound (SMILES): Fc1ccc(-c2cnc3c4cccnc4nn3c2)cn1
InChIKey: HOLIMLMTTBSGMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.25, ALogP 2.48, HBA 5, HBD 0, PSA 55.97, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1ccccc1O.Cl
InChIKey: YMRILSPWLNNOJL-FYZYNONXSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.45, ALogP 3.74, HBA 7, HBD 3, PSA 131.7, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OC(C)C)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: VAJBMVMKBONNDM-QALZTRBASA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 716.88, ALogP 1, HBA 9, HBD 4, PSA 184.71, QED 0.32
Compound (SMILES): O=C(NCCCCN(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIKey: WHOZLTGFKHCJHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.9, ALogP 6.36, HBA 2, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: UYMLPZXKVJTMDC-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.48, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CC(O)C4)cs3)ccc21
InChIKey: SOZAFAYKUGMLSA-UOZKZNBHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 642.13, ALogP 6.99, HBA 10, HBD 2, PSA 102.36, QED 0.14
Compound (SMILES): CNC(=O)c1ccnc(N2CCC(C)C(c3cc(C(F)F)nc4ncnn34)C2)c1
InChIKey: IVOPGUDJAXXMCV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.42, ALogP 2.45, HBA 7, HBD 1, PSA 88.31, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)cccc3[nH]2)cc1
InChIKey: XLANEVLMFBLCBC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 451.5, ALogP 4.05, HBA 6, HBD 3, PSA 109.52, QED 0.39
Compound (SMILES): COc1cc(OC)c2c(N3CCC(F)(F)CC3)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: JSXDNUWPZRYWDQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.57, ALogP 4.83, HBA 8, HBD 2, PSA 106.04, QED 0.23
Compound (SMILES): NCC(O)C(=O)O
InChIKey: BMYNFMYTOJXKLE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): Nc1cc(Cc2ccccc2F)c2nn[nH]c2n1
InChIKey: WSDHKYHHPHTISH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 243.25, ALogP 1.67, HBA 4, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): CCCCCn1cc(-c2cccc(C)c2C)nc1N.Cl
InChIKey: GTWNPTOYTSGYSF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.38, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc2c(c1)CCCC2
InChIKey: SBKMIMNAEYAHEV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.42, ALogP 2.96, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(-c3c[nH]c4ncccc34)cc12
InChIKey: MEOUPMOIPDCJAL-SPBIILDVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 410.52, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.48
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(OC)c1OC
InChIKey: IKBOMYXPMKWSMW-GOTSBHOMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 586.69, ALogP 1.81, HBA 8, HBD 4, PSA 153.32, QED 0.22
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C#CC(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: XSZSKZSQLYGRRZ-FXMQYSIJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD1 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.65, ALogP 4.58, HBA 8, HBD 1, PSA 95.39, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
InChIKey: GIYJZXALTTVTFT-AIQPRDSRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylation activity using H3K9Ac as substrate preincubated for 15 mins in presence of NAD+ followed by substrate addition by HPLC analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 863.13, ALogP 6.83, HBA 10, HBD 5, PSA 184.27, QED 0.03
Compound (SMILES): COC(=O)c1cc(-c2sc(-c3ccccc3)nc2C)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: OCSYHELEJDCLND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.55, ALogP 4.16, HBA 8, HBD 0, PSA 91.15, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: XNPLYQHUCJHHLX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 348.42, ALogP 2.9, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): c1ccc2oc(-c3csc(C4CCN(Cc5nc6ncccc6[nH]5)CC4)n3)cc2c1
InChIKey: JOCPQSJABURDDD-UHFFFAOYSA-N
Target: NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O75306
Assay: Proliferation assay with cellular ATP kit HTS
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.52, ALogP 5.21, HBA 6, HBD 1, PSA 70.84, QED 0.44
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
InChIKey: ABSCCMLXMLWGPH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 716.7, ALogP 1.36, HBA 13, HBD 3, PSA 208.88, QED 0.1
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cnc(C)cc4nc3N[C@H]3CCOC3)CC2)c(F)c1
InChIKey: BYUFHJCIUUMTIT-SFHVURJKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 277.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 452.53, ALogP 3, HBA 8, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): CC(=O)c1cc2ccc(C(c3ccc(F)cc3)N3CCCCC3)c(O)c2o1
InChIKey: ZYMLIOQZKOLCNJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.42, ALogP 5.06, HBA 4, HBD 1, PSA 53.68, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: AEJLAEKBOJHOEI-IGDYNQDMSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 809.87, ALogP -3.04, HBA 12, HBD 12, PSA 352.98, QED 0.05
Compound (SMILES): CN1CCCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: TVRLRWZISXINRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L 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 = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.5, ALogP 4.37, HBA 8, HBD 3, PSA 117.44, QED 0.55
Compound (SMILES): C[C@](O)(Cn1cc(I)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VWQKUDGVDYSRCA-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2038 nM (pChEMBL 5.690000057220459)
Descriptors: MW 464.19, ALogP 2.77, HBA 5, HBD 2, PSA 90.94, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: JXXLYDKWJOYVAM-XSFVSMFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.4, ALogP 2.26, HBA 4, HBD 1, PSA 60.83, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: HXMQLODVRVHQFU-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (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 <= 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 1.99, HBA 6, HBD 3, PSA 120.08, QED 0.6
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2ccccc21
InChIKey: ZRINNFFYRQVHGO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 494.64, ALogP 5.51, HBA 5, HBD 2, PSA 58.53, QED 0.37
Compound (SMILES): C=CC(=O)NC(C)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: NSMMAQNNMFYEHG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.45, ALogP 1.62, HBA 6, HBD 3, PSA 117.07, QED 0.41
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: GFQZJWNHSQDLBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.6, ALogP 2.98, HBA 4, HBD 1, PSA 62.89, QED 0.53
Compound (SMILES): COc1c(OCC(=O)N(C)C)cc2oc3cc(OCC(=O)N(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: SMPQHZQVNZXUNO-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.68, ALogP 4.61, HBA 8, HBD 1, PSA 118.75, QED 0.26
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: AMRDWWMUNNALHK-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.37, ALogP 1.98, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccc(Br)cc1
InChIKey: UEJGLOZXWKIXSB-IERDGZPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.41, ALogP 4.24, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc2ccccc2c1
InChIKey: DYLGKTFEJVAHBQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(OC)c1
InChIKey: IXRHEVMMVUNFRH-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (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 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)CSc3nc(N)c(C#N)c(-c4ccccc4)n3)s2)cc1
InChIKey: DEAYOTAXACGNDI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.58, ALogP 5.01, HBA 9, HBD 1, PSA 114.78, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc2c1ccn2C(C(=O)OC)c1ccc(F)cc1Cl
InChIKey: JVSGDVCHVSTONN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.81, ALogP 4.37, HBA 5, HBD 0, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CC#CCOc3ccc(Cl)c(F)c3)CC2)cc1
InChIKey: KHXAXCBLZXNWPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.97, ALogP 5.36, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: UBRDHOJAHBCLCW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 287.3, ALogP 2.55, HBA 6, HBD 1, PSA 97.6, QED 0.34
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-DZGCQCFKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4cnn(CCO)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XTPXGMRSFGXFCT-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457.54, ALogP 2.9, HBA 8, HBD 2, PSA 114.57, QED 0.46
Compound (SMILES): CC(C)[C@@H]1N(C(=O)C(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: ZFNSEUOEUALZPD-ZQAZVOLISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 574.74, ALogP 5.47, HBA 5, HBD 1, PSA 94.99, QED 0.44
Compound (SMILES): Cc1ccc(NCc2nc(-c3ccc4[nH]ncc4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: CQITVCPBOHXPEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.48, ALogP 5.24, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)N3CCN(C(=O)CCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2Br)cccc1-c1ccccc1
InChIKey: DVGUKTMKOVUSFP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 931.88, ALogP 6.24, HBA 9, HBD 2, PSA 165.74, QED 0.15
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc(O)ccc2O1
InChIKey: NVYOAOOUKHQGRM-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3ccccc3)c2)ccc1O
InChIKey: XNSRDPQVIHRQQN-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 290.32, ALogP 4.42, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: CQDUQLAFKFLQTQ-QRURJPQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1422.75
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNCC(=O)O)c2ccccc12
InChIKey: HWBOUFYJEYQDCB-IYARVYRRSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.53, ALogP 5.31, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: PWCLOPMRUGHLET-SPVIJIGUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of truncated human N-terminal GST-fusion tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 864.04, ALogP 4.96, HBA 12, HBD 5, PSA 204, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(F)c(F)cc2F)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: DVUFYZCWMBXROP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.44, ALogP 4.76, HBA 7, HBD 2, PSA 83.79, QED 0.3
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncs1)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)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: MBZMQMRSUPDJDC-BQBSFLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1179.46
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1Br
InChIKey: GGNHXCNZBBFVSL-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.23, ALogP 2.57, HBA 5, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1
InChIKey: AAIFEFGUQDGMCO-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 506.63, ALogP 6.97, HBA 4, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): COCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: OPCDDBVIRNVYCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 1.33, HBA 5, HBD 2, PSA 76.38, QED 0.83
Compound (SMILES): CCOc1cc(Oc2ncc(C)cc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: BCLXLTGJJGRZPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 5.05, HBA 7, HBD 1, PSA 95.7, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ANSUAKRJHZFIKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.56, ALogP 2.56, HBA 5, HBD 4, PSA 147.46, QED 0.4
Compound (SMILES): CCN(C)C(=O)OC1CCN(Cc2ccccc2)CC1
InChIKey: JOSOZFZQNNBBRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.38, ALogP 2.74, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIKey: MXHIRFLEBLEFNZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 485.69, ALogP 5.35, HBA 5, HBD 2, PSA 58.36, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: PJJZFIBVFHIINE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 596.68, ALogP 2.32, HBA 11, HBD 3, PSA 150.21, QED 0.17
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1nc2ncc(Cl)cc2n2cnnc12
InChIKey: ZOWOZQMEPXBKTA-UWVGGRQHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.77, ALogP 1.22, HBA 7, HBD 0, PSA 62.45, QED 0.67
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12
InChIKey: SLIFZZITPODXKX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 424.53, ALogP 2.63, HBA 7, HBD 3, PSA 123.56, QED 0.58
Compound (SMILES): Nc1nccc(COc2cc(OC(F)(F)F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KAROEHNWLQYYAB-CHWSQXEVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.92, ALogP 5.12, HBA 8, HBD 3, PSA 102.52, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ZCKCSEMGGQZLMX-PGRDOPGGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 585.58, ALogP 2.87, HBA 7, HBD 3, PSA 142.11, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: VHJNYNTVABVIEB-VJUOEERUSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.68, ALogP 1.61, HBA 13, HBD 4, PSA 201.01, QED 0.18
Compound (SMILES): Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIKey: UIKSGIZKQSSSKQ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.4, ALogP 3.08, HBA 7, HBD 2, PSA 91.45, QED 0.7