lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)cn2)cc1
InChIKey: JSIRNPFCKOFINA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.42, ALogP 4.5, HBA 5, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)cc(F)c1F
InChIKey: IEHMKTVARCQJKJ-AIGMYPEUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.53, ALogP 5.95, HBA 4, HBD 1, PSA 47.28, QED 0.53
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5C[C@H]6C[C@@H]5CN6)cc4)nc32)n1
InChIKey: NMIWWLZKGDETAG-SJLPKXTDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.53, ALogP 3.48, HBA 8, HBD 3, PSA 91.13, QED 0.42
Compound (SMILES): O=S1(=O)CC(N2CCC(c3cc4nc(Nc5cnn(C6CC6)c5Cl)ncc4cc3Cl)CC2)C1
InChIKey: MVVOMWGRHKCPJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of Kinase tracer 236 binding to GST-tagged truncated human LRRK2 G2019S (970 to 2527 residues) mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 507.45, ALogP 4.19, HBA 8, HBD 1, PSA 93.01, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(Sc3ncccn3)c2cc1OCCOC
InChIKey: MSAGKUGLKDIPRR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.45, ALogP 2.62, HBA 9, HBD 0, PSA 88.48, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNCc3ccccc3)cccc21
InChIKey: QDELMTYTNUZKMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.66, ALogP 4.81, HBA 6, HBD 2, PSA 72.36, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: OANMQQMXZMSBEO-NYXDYSMTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 642.75, ALogP 5.34, HBA 6, HBD 2, PSA 110.8, QED 0.2
Compound (SMILES): COC(=O)CCc1ccncc1-c1ccc2ccccc2c1
InChIKey: YPLUVQWSWZSYOR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 258.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NC[C@@H]2NCC[C@@]21CCCB(O)O
InChIKey: MSAMXQQWSGPTCK-XKSSXDPKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 242.08
Compound (SMILES): O=C(NCCn1ccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: OSPZFSFFDGEHII-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.49, ALogP 4.41, HBA 5, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(CO)s1
InChIKey: IKHPDBNPSSKDDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.51, ALogP 4.53, HBA 6, HBD 2, PSA 75.35, QED 0.47
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BDPHPDIOIHJMJX-SPHOHJMZSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 808.98, ALogP 4.64, HBA 8, HBD 2, PSA 123.76, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(C)C)cc2)cc1
InChIKey: QEPADCWYAPMDGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.48, ALogP 4.74, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CCc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MWCROTDHJPPFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 347.44, ALogP 1.62, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: COBCORXCBKJXBP-OZKQTGAYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 587.9, ALogP 5.68, HBA 3, HBD 3, PSA 72.69, QED 0.33
Compound (SMILES): CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)ccc1F
InChIKey: WLHJCPCHXONISG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.57, ALogP 4.78, HBA 8, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: XJEIAZSXTUKYAA-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 560.78, ALogP 4.98, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1cccc(F)c1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: ZRPABDXNNFWTFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)C2CC2)cc1
InChIKey: SBJDPBHMDYPDKU-IUCBYXEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 19.48 nM (pChEMBL 7.710000038146973)
Descriptors: MW 552.65, ALogP 3.06, HBA 7, HBD 4, PSA 136.4, QED 0.2
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: JQFAJFYCASFJCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.78, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)c(F)c1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: UMTBODCLVXXNCB-AFVPOHNSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.89, ALogP 5.51, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CC(F)(F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: ZJOBVEAVTVPFKZ-ACTFIFLWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.54, ALogP 1.19, HBA 6, HBD 2, PSA 117.34, QED 0.54
Compound (SMILES): COc1cccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: RNFGQWSXJBQOQV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 702.75, ALogP 6.61, HBA 7, HBD 3, PSA 142.47, QED 0.15
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)cc1
InChIKey: FTTUFYOAXZGQBD-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 571.5, ALogP 6.04, HBA 5, HBD 2, PSA 92.79, QED 0.24
Compound (SMILES): N#CC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIKey: RBUHYDCTYUXFLT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.34, ALogP 4.29, HBA 4, HBD 2, PSA 94.04, QED 0.47
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)CCOCC1
InChIKey: NGAAUAGLUAYHLE-QFIPXVFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 645.57, ALogP 6.34, HBA 6, HBD 1, PSA 102.37, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: RZCVDEPRVMMLJK-MRZIVYIFSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to biotinylated human IL-17A assessed as inhibition of IL-17A interaction with 1L-17RA by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1863.15
Compound (SMILES): Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: PHLVHKVYPBUWOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.36, ALogP 4.85, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: HPMWHZIEQIOVQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 413.91, ALogP 1.65, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1ccccc1C1=C(C#N)C(=O)NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)C1
InChIKey: QZGCAMWWZBLSOO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 482.42, ALogP 5.97, HBA 3, HBD 1, PSA 62.12, QED 0.41
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: ISJJBLFEUQXEFF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.62, ALogP 4.73, HBA 5, HBD 2, PSA 98.76, QED 0.44
Compound (SMILES): NCCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZJBABFDZOGBDCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): CNC(=O)c1cc(Cc2ccccc2)nc(C(=O)NC)c1
InChIKey: CTMWOSTUJTUWKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.33, ALogP 1.39, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CCC1)c1ccc(Cl)cc1
InChIKey: ARMXVNONAUSRRZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.89, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Nc1ccc(Cl)cc1)c1ccncc12.[Na+]
InChIKey: ZINJQOKCPFZVSI-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 348.79, ALogP 5.48, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1
InChIKey: YOQXSWBHQDKMDY-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.64, ALogP 5.09, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@](C)(O)[C@H]6C(C)=O)c23)c54
InChIKey: VANSZAOQCMTTPB-QCDSWUKFSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike glycoprotein S RBD at 25 degreeC by surface plasmon resonance assay
Measurement: Kd = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.53, ALogP 3.32, HBA 10, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): CC1CC2(C1)CN(C(=O)NCc1ccc(-c3ccnc4[nH]c(-c5cnn(C)c5)nc34)cc1F)C2
InChIKey: VPMDMFODNRNCOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.73, QED 0.48
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4[nH]nc(C5CCOCC5)c4c3c2)c1
InChIKey: HXIMOOZRCPTJDQ-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.4, ALogP 5, HBA 4, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: FWTKVRZMQJINSD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.55, ALogP 4.41, HBA 7, HBD 2, PSA 92.27, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl
InChIKey: KNTPHJCKWPHKJW-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated overnight by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.32, ALogP 4.5, HBA 5, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)cn1
InChIKey: KSLBNXVJOSOJBC-MQJJGDESSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 583.71, ALogP 3.25, HBA 8, HBD 3, PSA 138.29, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIKey: YURDMJLUHPHUMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 424.46, ALogP 0.9, HBA 7, HBD 1, PSA 143.92, QED 0.57
Compound (SMILES): COc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C#N
InChIKey: JQULNFLHCKLUKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 477.59, ALogP 3.5, HBA 7, HBD 0, PSA 81.93, QED 0.61
Compound (SMILES): COc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3OC)[nH]2)[nH]1
InChIKey: OQZCWQHJQITDPJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 77.55 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.5, ALogP 4.07, HBA 8, HBD 2, PSA 101.6, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)cc1CCC(C)C
InChIKey: ADFCVTNAFJVETN-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 397.43, ALogP 4.05, HBA 6, HBD 3, PSA 109, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)C1CCCCC1
InChIKey: ALPMTMYCYHOFLH-TZIWHRDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.51, ALogP 3.3, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: VFKXBIJYBYNECQ-BFZVMRKTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 591.93, ALogP 6.46, HBA 3, HBD 3, PSA 72.69, QED 0.28
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cnc5ccccc5c4)n3c2)cc1)N1CCNCC1
InChIKey: RNFXZZCKTTUGHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.52, ALogP 4.26, HBA 5, HBD 1, PSA 62.53, QED 0.46
Compound (SMILES): CCN(CCC(=O)O)C(=S)SSC(=S)N(CC)CCC(=O)O
InChIKey: ZALFVKZEAUNGIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.57, ALogP 2.53, HBA 6, HBD 2, PSA 81.08, QED 0.48
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCOCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: LECLCKVOPRFEFO-GXPMFIHESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 527.75, ALogP 5.76, HBA 6, HBD 3, PSA 82.39, QED 0.28
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
InChIKey: GAYLCUTUNZYVAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.6, ALogP 4.47, HBA 8, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CNC(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: LDZYHULYKCNQFT-XBXARRHUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 423.47, ALogP 2.38, HBA 5, HBD 4, PSA 112.68, QED 0.39
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(Sc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: WMZMDIOBKNHHNQ-DAFODLJHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 34355.79 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.53, ALogP 4.23, HBA 5, HBD 3, PSA 104.5, QED 0.21
Compound (SMILES): O=C(O)C1CNc2ccccc2O1
InChIKey: VNTNLTOJGXENIZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 179.17, ALogP 0.94, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: WYXILFXOJHCERF-WQDHEDKLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1621.91
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AFDRPMSXUAAFLL-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: WTNRKFSHXGHJFJ-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 511.43, ALogP 4.73, HBA 5, HBD 2, PSA 92.79, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(S)[nH]2)c1)N1CCOCC1
InChIKey: OVSJQTLOBDVQBO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 706.88 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.4, ALogP 0.78, HBA 6, HBD 2, PSA 88.18, QED 0.81
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)NC1=O
InChIKey: CUTWEHCUKIGMHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.32, ALogP 1.9, HBA 6, HBD 2, PSA 85.89, QED 0.83
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(Nc3cn(C)nc3C)cn2)cc(C(F)(F)F)n1
InChIKey: JZXDEGLEWCFEOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.46, ALogP 4.31, HBA 7, HBD 3, PSA 105.99, QED 0.48
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: PBJMGYJAKOSSSQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 491.95, ALogP 5.56, HBA 7, HBD 2, PSA 69.21, QED 0.47
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VYZVVTOUXGSFKX-IGAJHJTCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.53, ALogP 4.02, HBA 7, HBD 3, PSA 118.65, QED 0.45
Compound (SMILES): COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4cc(OC)c(OC)c(OC)c4)c3=O)c(O)nc2c1
InChIKey: YRXUTRCJAKQRSC-BRJLIKDPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 509.54, ALogP 3.06, HBA 11, HBD 2, PSA 133.08, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: WEGCCPFCAZRGPM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 363.46, ALogP 3.57, HBA 3, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: MZWRJTXPNXCLMU-OYRHEFFESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 550.68, ALogP 4.37, HBA 8, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): CCOC(=O)C(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C
InChIKey: JICGEWOPMVTEAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.39, ALogP 1.11, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C)CC4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VEDWRPNOJNKGOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.55, ALogP 3.68, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1
InChIKey: VXELOHCKXQHQRO-JLCFBVMHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgC2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 μM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).In the assays using ERK2, the compounds of Examples 125, 127, 162, 181, 183, 289, 299, 310 and 939 have IC50 values in the range from 1 μM to 10 μM, provide at least 50% inhibition of the activity at a concentration of 10 μM in the assay against ERK2 or would be expected to provide at least 50% inhibition of the activity at a concentration of 10 μM (based on the level of inhibition of the activity at concentrations of 3 μM) in the assay against ERK2.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 581.01, ALogP 3.01, HBA 10, HBD 3, PSA 147.39, QED 0.27
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: NICUQVPQDBOIPE-PMSYGICFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by Cheng-prusoff equation analysis
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 869.99, ALogP 7.67, HBA 12, HBD 3, PSA 178.21, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H]1C(N)=O
InChIKey: QPLXJKASOQQIDO-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1184.39
Compound (SMILES): COc1cc(Br)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: ZUVWYBHOMFFIDT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.83, ALogP 5.13, HBA 6, HBD 0, PSA 74.08, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: AIESTZXBULBROJ-HNNXBMFYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.23, ALogP 2.9, HBA 3, HBD 4, PSA 102.42, QED 0.45
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4F)C3)C[C@H]2N1
InChIKey: LULFUMCUGHSWTN-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3I)n2)cc1
InChIKey: DEPLDXFZWRLVPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.29, ALogP 3.94, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: MONPBWNFYUPTME-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.88, ALogP 4.83, HBA 7, HBD 1, PSA 66.41, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(-c5ccc(F)cc5)s4)n3c2)cc1
InChIKey: CPZDGQKMNVXXNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.54, ALogP 5.94, HBA 5, HBD 0, PSA 51.44, QED 0.34
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O
InChIKey: FGEYJIMYIDJKTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte 15-LOX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.59, ALogP 5.58, HBA 7, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3C#N)cc2)o1
InChIKey: KNMJCDPRKUXFMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.45, ALogP 4.56, HBA 7, HBD 0, PSA 83.25, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RPRUFSOEDUIPNK-DCZAANBCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): CC(C)N1CC2(CN(c3cc(-c4nn(-c5nc(C(=O)O)cs5)c(CC5CC5)c4Cc4ccc(S(N)(=O)=O)c(F)c4)ccc3F)C2)C1
InChIKey: ATTZHOSTJBBUDW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 668.79, ALogP 4.69, HBA 9, HBD 2, PSA 134.65, QED 0.25
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc5c(c4)CCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: GAVDTIOVHBDWGP-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.58, ALogP 4.51, HBA 8, HBD 2, PSA 127.41, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC2CC2)c1
InChIKey: ZAEWPVUVQVUGEE-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.46, ALogP 3.48, HBA 5, HBD 4, PSA 117.34, QED 0.46
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO[Si](C)(C)C(C)(C)C)c2ccccc2c1=O
InChIKey: MZIJQTGOQIVPQH-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 731.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1706.98
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Cl
InChIKey: CNFBLHDMTWBWDE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.96, ALogP 4.38, HBA 7, HBD 0, PSA 83.31, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1cccc2c1oc1ccccc12
InChIKey: LJYNCXNVPFKCRG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.39, ALogP 4.33, HBA 5, HBD 3, PSA 83.73, QED 0.36
Compound (SMILES): O=S1(=O)CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: CIOXGIGXASEFCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.38, ALogP 2.99, HBA 5, HBD 2, PSA 104.39, QED 0.5
Compound (SMILES): Ic1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIKey: YUKVLSNZQPNKOF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 611.26, ALogP 5.79, HBA 4, HBD 1, PSA 47.04, QED 0.36