lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(OC)cc1F
InChIKey: XAORSEKHZCMSPW-LCYFTJDESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 1.82, HBA 6, HBD 0, PSA 79.63, QED 0.48
Compound (SMILES): Nc1oc2cc([N+](=O)[O-])ccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YCMOTVAPZWSZJO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 321.7, ALogP 4.46, HBA 5, HBD 2, PSA 94.33, QED 0.55
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: GSDAZTGFCQQPIR-RBVBKHBDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 644.58, ALogP 4.58, HBA 9, HBD 0, PSA 99.02, QED 0.26
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LONHQWHCOSJIFB-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 573.67, ALogP -0.23, HBA 7, HBD 5, PSA 188, QED 0.22
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3nc(C(F)(F)F)cs3)n2)ccn1
InChIKey: KUPZRBAQHZPHES-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.4, ALogP 4.99, HBA 8, HBD 2, PSA 88.51, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: OCZLNJIVVYZCJM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.46, ALogP 3.03, HBA 7, HBD 0, PSA 94.76, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2c(-c3cccc(OC)c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: WVZFJPVCUXYIOV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.63, ALogP 4.14, HBA 6, HBD 0, PSA 67.15, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)COc1ccc(F)c(Cl)c1)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCOC(=O)COCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O
InChIKey: QFXYCEDWPUUMIU-MTFMXOBZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to human EphA2 ligand binding domain (27 to 200 residues) expressed in Escherichia coli Rosetta-gami B(DE3) by ITC
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2626.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: ONXKSGKZNCJRSD-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.53, ALogP 4.12, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C)CC2)cc1
InChIKey: IFIZYBWDRQRLHL-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2881 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.48, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JTXZMGINOFMHQM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.62, ALogP 6.61, HBA 3, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N(Cc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1)CC1CC1
InChIKey: PSFBUFWKSANDIK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.49, ALogP 6.72, HBA 4, HBD 0, PSA 47.36, QED 0.31
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(C(F)(F)F)cs3)n2)CC1
InChIKey: AKRQSKYNRTUAQA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 498.47, ALogP 5.99, HBA 7, HBD 2, PSA 75.62, QED 0.49
Compound (SMILES): COc1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: KOJGMVMIQUJUTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.42, ALogP 0.2, HBA 10, HBD 1, PSA 111.75, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: FNPWAQLBOHCEPO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 302.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 715.76, ALogP 6.53, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): CNc1cc(Nc2cccc(C(C)(C)C)c2)nn2c(C(N)=O)cnc12
InChIKey: YJMOFZPIQSJYFY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.42, ALogP 2.91, HBA 6, HBD 3, PSA 97.34, QED 0.68
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: HYUGTGGDEAGXJP-HRNNMHKYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal GST-tagged human TRKC cytoplasmic domain (456 to 825 end residues) expressed in baculovirus expression system using fluorecence-labeled substrate by MCE assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.72, ALogP 5.31, HBA 7, HBD 2, PSA 69.45, QED 0.43
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccc(C(N)=O)cc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: OGFNJFVMUUYRQH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.87, ALogP 5.7, HBA 6, HBD 3, PSA 119.48, QED 0.33
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2Br)c2nc(-c3ccco3)nn12
InChIKey: VPWOMSPFWHZSRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 428.25, ALogP 3.55, HBA 8, HBD 1, PSA 94.55, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BGDLOKQZIKRXOD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.51, ALogP 4.15, HBA 8, HBD 1, PSA 91.8, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(CCl)[se]2)cc1
InChIKey: UUSUUFIKTNRGKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.67
Compound (SMILES): CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: XSBJQWNBBMWICJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.53, ALogP 3.98, HBA 6, HBD 3, PSA 89.96, QED 0.61
Compound (SMILES): O=C1c2ccc(Cl)cc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: AYLXMRANIJQFSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454, ALogP 4.75, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): COc1cc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)ccc1C
InChIKey: OSPGDFKBCFSGOZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 485.63, ALogP 5.8, HBA 5, HBD 0, PSA 56.59, QED 0.38
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(Cl)c2ccccc2n1
InChIKey: YDUWEDQVJGSUKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.82, ALogP 3.1, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2ccncc2)CC1
InChIKey: VEIGXDROQKOUQA-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 2.38, HBA 5, HBD 0, PSA 68.73, QED 0.85
Compound (SMILES): FC(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: CMDVCIGBLUTSCG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 418.35, ALogP 4.29, HBA 6, HBD 2, PSA 75.62, QED 0.68
Compound (SMILES): Cc1[nH]nc(NC(=O)C(F)(F)F)c1-c1ccc(Cl)c(Cl)c1
InChIKey: VQPUXJOVIXJWOF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.12, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOc3cccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)c3)c2)C1
InChIKey: YQHSAQMRIXOIBK-RWYGWLOXSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1089.5
Compound (SMILES): N#C/C=C/c1ccc(Nc2cc(NCCc3ccc(S(N)(=O)=O)cc3)nc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: JWUJMHRBPQBCSY-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells harboring GFP by scanning microscopic analysis
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.62, ALogP 4.67, HBA 9, HBD 4, PSA 169.61, QED 0.21
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
InChIKey: NXJDMDJDFQJJGS-RRKCRQDMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.68, ALogP 0.05, HBA 10, HBD 5, PSA 203.14, QED 0.3
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1(C(F)(F)F)CC1
InChIKey: DIHDOEPIEZJBQM-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 426.46, ALogP 3.51, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: SSSYJOIFOJYAAD-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 476.71, ALogP 6.42, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: FQSKKNNDKZBCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.5, ALogP 3.91, HBA 7, HBD 0, PSA 89.06, QED 0.24
Compound (SMILES): C=CCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: FGDRRSSGFWLPIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.56, ALogP 4.77, HBA 8, HBD 2, PSA 123.72, QED 0.34
Compound (SMILES): NC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: WOHKWNGVDNYPAO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 241.25, ALogP 2, HBA 3, HBD 1, PSA 69.39, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(NC(C)(C)C#N)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: QDXATNXZLOTYRV-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.4, ALogP 3.88, HBA 7, HBD 2, PSA 99.41, QED 0.77
Compound (SMILES): CN(c1ccc(-c2ccc(C#N)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: QTUJFHJUHDTZFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.48, ALogP 3.47, HBA 6, HBD 2, PSA 85.07, QED 0.87
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNS(C)(=O)=O)c(C3CC3)cc12
InChIKey: QXWYMGYOWJKUCG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.46, ALogP 2.92, HBA 5, HBD 2, PSA 101.3, QED 0.64
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: NKQOYJXTOPJARO-GSRYWNAXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.2, ALogP -2.17, HBA 9, HBD 6, PSA 208.61, QED 0.28
Compound (SMILES): CCCC(NC(=O)/C(C#N)=C/c1ccc2ccccc2n1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: BCLKSWOIAWPYPN-HIXSDJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.6, ALogP 4.51, HBA 6, HBD 1, PSA 87.48, QED 0.34
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: QCADWGMSRYOLJK-ONEGZZNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.56, ALogP 4.45, HBA 5, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: OMAUHGLJRXOMLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1cccnn1
InChIKey: PBEZVUPOVNIBMA-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2799 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.47, ALogP 2.41, HBA 6, HBD 1, PSA 88.32, QED 0.54
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: GGVPFHXSAFBMAX-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 455.44, ALogP 1.02, HBA 5, HBD 5, PSA 173.34, QED 0.29
Compound (SMILES): Clc1cccc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)c1
InChIKey: JBJDLWPSFZCGLI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.72, ALogP 2.86, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1O
InChIKey: MQKSXCWBYQNCLU-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 399.28, ALogP 5.76, HBA 4, HBD 2, PSA 56.06, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: RZTRAYIAYIFRDI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 447.58, ALogP 4.32, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](c3ccco3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: KTTHSKOMJCSCIK-ZOUARTJHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 950.22, ALogP 7.54, HBA 13, HBD 3, PSA 199.34, QED 0.14
Compound (SMILES): c1cc(-c2nn[nH]n2)cc(-c2cn(CCN3CCCC3)cn2)n1
InChIKey: GGAYQPAKFUJHFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 310.37, ALogP 1.22, HBA 7, HBD 1, PSA 88.41, QED 0.76
Compound (SMILES): O=C(CC[C@H](CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: PIGOQJKXERKEJZ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: JMNUWFAOQMRPRY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.38, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CCCCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: UFURIGNQERHVKG-YADARESESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.6, ALogP 5.5, HBA 5, HBD 3, PSA 105.67, QED 0.31
Compound (SMILES): Cc1ccccc1CCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: FNPHROKMXPECAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 307.35, ALogP 3.19, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(=N)N)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: PANAWALKZDWMGB-JEUYGCBHSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 1.372 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3643.21
Compound (SMILES): C[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)C[C@H]2[C@@H]3CNC[C@@H]32)C1
InChIKey: AGOUBOOUAXHNJI-FGHYJLITSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 2.91, HBA 4, HBD 1, PSA 69.02, QED 0.9
Compound (SMILES): Cn1c(=O)n(Cc2cnn(CC#N)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: MWEJSORJRVZMKY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.47, ALogP 0.3, HBA 9, HBD 1, PSA 131.78, QED 0.6
Compound (SMILES): CCOc1ccc2c(c1)[C@]1(CC[C@H](OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC
InChIKey: QKXJWFOKVQWEDZ-VCCCEUOBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 643.8, ALogP 3.89, HBA 9, HBD 1, PSA 123.71, QED 0.41
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)cc(F)cc1F
InChIKey: DKKGDNZFKXSVAT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 590.62, ALogP 5.41, HBA 5, HBD 2, PSA 115.22, QED 0.34
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: JFTBOWJBXHUWIT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 731.78, ALogP 7.4, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): O=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccc(Br)cc1
InChIKey: DTWZFMHXWIZBEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 524.83, ALogP 6.75, HBA 6, HBD 0, PSA 60.92, QED 0.19
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(n2cc(-c3ccccc3)cn2)CC1
InChIKey: IAHYYJOCQUZBTM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 3.3, HBA 6, HBD 0, PSA 73.66, QED 0.66
Compound (SMILES): COc1ccc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: RVBIUDMTBMMGLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccc(F)cc4)CC3)n2c1
InChIKey: NGFMXIGUZFANKR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 576.48, ALogP 4.78, HBA 6, HBD 1, PSA 87.02, QED 0.36
Compound (SMILES): CN(C)[C@H]1CC[C@H](Oc2ncnn3ccc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1
InChIKey: PCFKUBITHSZHHQ-GARHLSDISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.51, ALogP 2.74, HBA 6, HBD 1, PSA 85.75, QED 0.86
Compound (SMILES): COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(O)ccc43)CC2)c(Cl)c1Cl
InChIKey: FSPCYMOPMTZXHV-ZDGMYTEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.45, ALogP 5.56, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): N#CCCN(Cc1ccc[nH]1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: QMGQZLZDNKSVMC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.26, ALogP 2.88, HBA 3, HBD 1, PSA 76.96, QED 0.85
Compound (SMILES): CN(C)C(=O)CNCc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12
InChIKey: QTLFMPMIIXPLCB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.93, ALogP 4.5, HBA 4, HBD 1, PSA 49.64, QED 0.5
Compound (SMILES): COc1cc2c(=O)n(C3CCN(C)CC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: XZNQJZFCQQBWNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation and measured after 15 mins by MSD assay
Measurement: IC50 = 61570 nM (pChEMBL 4.210000038146973)
Descriptors: MW 392.46, ALogP 3.31, HBA 6, HBD 1, PSA 72.38, QED 0.54
Compound (SMILES): CC(=O)Oc1c(Cl)c(C)c(C)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: MSHWVSGJAAUYDH-JLHYYAGUSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.89, ALogP 5.82, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1
InChIKey: DLYAUIKDSPJOME-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.94, ALogP 4.6, HBA 6, HBD 1, PSA 88.85, QED 0.36
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(N)cc3)nc1-2
InChIKey: MGKNYUNIAOVTKY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.42, ALogP 3.08, HBA 7, HBD 2, PSA 89.61, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: XLIHYPJCDHDNFW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 56.49 nM (pChEMBL 7.25)
Descriptors: MW 395.42, ALogP 3.46, HBA 6, HBD 2, PSA 88.38, QED 0.52
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cc3ccccc3)cc2)n1
InChIKey: CIMFCJFCERXAOY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.56, ALogP 5.23, HBA 5, HBD 3, PSA 91.32, QED 0.32
Compound (SMILES): O=C(NCC1CC1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: PDZFTSNLQQQGTI-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.47, ALogP 2.99, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)s1
InChIKey: WNVDDMMDUVNDAO-JXFKEZNVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.49, ALogP 3.11, HBA 3, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1c(F)cc(F)cc1F
InChIKey: WCJBJECTLLTBHS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.41, ALogP 5.54, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCC(C)C
InChIKey: OXGNZNHRKGLWIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 5344 nM (pChEMBL 5.269999980926514)
Descriptors: MW 532.73, ALogP 4.89, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1
InChIKey: OIRGFYRGQOQQBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.53, ALogP 5.07, HBA 3, HBD 1, PSA 46.06, QED 0.5
Compound (SMILES): CC(C)c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: AHXYZLOQCHIYOQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 4.01, HBA 5, HBD 0, PSA 42.66, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1I
InChIKey: VMKBJIIRNPWSSI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to recombinant C-terminal His6-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in expressed Escherichia coli Rosetta by ITC assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.35, ALogP 4.71, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CCCC
InChIKey: UEHNEQXDXYLLQJ-CEIJYURPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.47, ALogP -0.58, HBA 7, HBD 6, PSA 165.42, QED 0.25
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)O2)C(=O)O
InChIKey: JZJFUWJJEDHNRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 0.89, HBA 6, HBD 3, PSA 121.8, QED 0.65
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1cccc(Cl)c1
InChIKey: QJWJTKDTZHOFSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 333.24, ALogP 5.95, HBA 2, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIKey: BGMZWQCMFIMJGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.58, ALogP 5.39, HBA 4, HBD 0, PSA 49.58, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CC2)cc1OC
InChIKey: BNRMMUDRCWPRJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.33, ALogP 3.07, HBA 5, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: BGRXOIKLKVIKNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.38, ALogP 2.02, HBA 9, HBD 3, PSA 143.88, QED 0.54
Compound (SMILES): Brc1ccc(N2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: DCNUHNYKWGKPBK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.37, ALogP 5.19, HBA 3, HBD 0, PSA 15.71, QED 0.51
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)c(Cl)c2)c1
InChIKey: MMZVVWIDZXOSFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.81, ALogP 4.08, HBA 5, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCCCC1
InChIKey: BVKRUWAKCUNBRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.45, ALogP 2.44, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): Cn1nc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: HDPPNVMTCSUPRG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.21, ALogP 2.81, HBA 5, HBD 2, PSA 80.04, QED 0.81
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CC1
InChIKey: FUSZCAJFRIHBLV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 321.41, ALogP 4.22, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(N)c(Cl)c3Cl)CC2)ncn1
InChIKey: LMHHQAIMGVNDIH-MDYZWHIJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 553.54, ALogP 6.2, HBA 5, HBD 2, PSA 87.38, QED 0.37
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: XSWGCRFKHRGMND-AREMUKBSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.43, HBA 5, HBD 0, PSA 60.25, QED 0.37