lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: FHABWAHHBSKNOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.53, ALogP 3.5, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3cncs3)nc21
InChIKey: YPOBXGKLBIQQOJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 281.3, ALogP 2.31, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): O=C(Nc1ncc(CCCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: CORXDZZRQNBTBN-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.47, ALogP 4.95, HBA 5, HBD 3, PSA 74.25, QED 0.47
Compound (SMILES): CC[C@H](C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIKey: PDXTUJVCYNFJCO-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 183.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 331.44, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2nccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: DDVPWDBXRXZEBC-NXEZZACHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 393.42, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: DJCPXVXJJPWTDL-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 490.03, ALogP 3.47, HBA 6, HBD 1, PSA 87.02, QED 0.55
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CNC2CCOCC2)cc1
InChIKey: HMRUEQWBSGCRCE-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 417.94, ALogP 5.59, HBA 4, HBD 1, PSA 38.56, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N1C(=O)CC1c1cccc(OCc2ccccc2)c1
InChIKey: ZGDPSYHEPQVGTN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.05, ALogP 6.03, HBA 4, HBD 3, PSA 111.73, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: MTFIYKIXAAAAFM-ONEGZZNKSA-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 assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 573.75, ALogP 5.31, HBA 9, HBD 3, PSA 137.03, QED 0.24
Compound (SMILES): C#CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRAYWFFIESLWKQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.37, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC#CCNC(=N)N)C(C)C
InChIKey: KNFAUNNQRYFRBL-LOBLSJISSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1004.34
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccc(Cl)cc1
InChIKey: UQCZODVJLFFNCY-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 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.94, ALogP 4.91, HBA 7, HBD 0, PSA 65.6, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccc(O)cc2s1
InChIKey: FHGHSZMOPRZRNU-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 catalytic domain expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 285.33, ALogP 3.65, HBA 4, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccc(C(F)(F)F)cc4)SC3)cc2[nH]1
InChIKey: VTSKDSWGAIIDJV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 405.41, ALogP 3.47, HBA 5, HBD 3, PSA 85.4, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1F
InChIKey: AXVRGEYLBXOCGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.33, ALogP 2.18, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: VZJHATNBNXLMSM-OAQYLSRUSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 654.61, ALogP 5.07, HBA 6, HBD 2, PSA 124.45, QED 0.2
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)CC(C)(C)C)CC2)c1
InChIKey: SSGZFBXAYRVJJY-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 496.66, ALogP 5.76, HBA 5, HBD 0, PSA 50.08, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2ccccc12
InChIKey: ZFWFUCVUVAVKEL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.65, ALogP 4.73, HBA 7, HBD 1, PSA 102.82, QED 0.33
Compound (SMILES): COc1ccccc1-n1nc([C@@H]2CCO[C@H](C(C)C)C2)cc1-c1ccc(Cl)cc1
InChIKey: VTJFSPOVFGEZFH-KOSHJBKYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.95, ALogP 6.12, HBA 4, HBD 0, PSA 36.28, QED 0.51
Compound (SMILES): CC(C)(C)n1nccc1-c1ccc(Oc2nccc3occc23)cc1
InChIKey: VEXDLNHCJCAYRH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.39, ALogP 5.24, HBA 5, HBD 0, PSA 53.08, QED 0.51
Compound (SMILES): Nc1oc2c(-c3ccccc3)nccc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: RQBIBQMLBKIBMY-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 369.35, ALogP 5.84, HBA 4, HBD 2, PSA 64.08, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Nc2cc(NC3CCCC3)c3ncc(C(N)=O)n3n2)c1
InChIKey: ZDAXJLCNXRTDNQ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.45, ALogP 3.54, HBA 6, HBD 3, PSA 97.34, QED 0.64
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(=O)O
InChIKey: ZVRMGCSSSYZGSM-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.41, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VJXLJBSRIOMQLS-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 710.76, ALogP 2.57, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: KNDBVKRRTUJIHZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.61, ALogP 5.27, HBA 6, HBD 4, PSA 126.21, QED 0.22
Compound (SMILES): COCCN/C(=C1/N=C(c2ccccc2)N(CCOC)C1=O)c1cc2ccccc2[nH]1
InChIKey: HOOWLTZDIPBUBH-QURGRASLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 3.01, HBA 5, HBD 2, PSA 78.95, QED 0.41
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)oc2ccc(O)cc12
InChIKey: KRFARIMDRGVNBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.74, ALogP 4.64, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1
InChIKey: QXVRMHQQYXEGKV-KRCBVYEFSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 6.24, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCCC4)n3)c(Cl)cn2)CC1
InChIKey: LOOMOTLVLWTSAU-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.08, ALogP 5.42, HBA 7, HBD 3, PSA 71.1, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: HSHGYMQXEMOWKC-UHFFFAOYSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.58, ALogP 4.14, HBA 4, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C2CC2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MPEOTIRODXHGOQ-YLFCFFPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/2005(H5N1) neuraminidase using MUNANA as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 46440 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.47, ALogP 0.7, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: RUKONYYKYUXWLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 2506 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.49, ALogP 3.05, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: FFUNATYJMMDJPN-LEWJYISDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.5, ALogP 3.03, HBA 7, HBD 3, PSA 147.35, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCn3ccnc3)nc2cc1OCCCN1CCCC1
InChIKey: HAXOFXNCHNPSBZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.76, ALogP 4.27, HBA 10, HBD 1, PSA 83.81, QED 0.31
Compound (SMILES): Nc1ccc(-c2cc(-c3cccnc3)cs2)cn1
InChIKey: KZHOWDULHMQJNY-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 = 614.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 253.33, ALogP 3.45, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CC(C)c1ccc2c(=O)c3cc(C(=O)O)c(N)nc3oc2c1
InChIKey: ILCMMGSPXXYUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCCCCc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: GKMOCEXFVDXFOH-IHWGESPNSA-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 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 412.44, ALogP -1.03, HBA 9, HBD 5, PSA 167.03, QED 0.3
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: ZOPYTUTUZKWAKO-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.35, ALogP 2.78, HBA 8, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnc3c(c2)OC(C)(C)C(=O)N3)cc1
InChIKey: OCEVIBJVETYYGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.4, ALogP 2.3, HBA 5, HBD 2, PSA 97.39, QED 0.89
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1O
InChIKey: JYGUAQRKYKPUQE-GORDUTHDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.73, ALogP 3.66, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cc(Cl)ccc4F)c(N)oc23)ccn1
InChIKey: WVDPRDGUKJYMGX-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 368.8, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.51
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(N(C)S(C)(=O)=O)cn23)CC1
InChIKey: NXRYIOFNSBEQTF-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 511.44, ALogP 2.76, HBA 7, HBD 0, PSA 91.12, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)N(C)c2ccccc21)C(=O)NCc1ccccc1
InChIKey: HEQRQLIBQWIZNV-FYBBEBJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 763.89, ALogP 4.26, HBA 8, HBD 5, PSA 175.4, QED 0.12
Compound (SMILES): COC(=O)c1sc(C)nc1NC(=O)/C(=N/Nc1ccccc1C(=O)O)C(C)=O
InChIKey: UJDIQKUKZXFHOG-CIAFOILYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 404.4, ALogP 1.93, HBA 9, HBD 3, PSA 147.05, QED 0.27
Compound (SMILES): Cc1cc(OCCCCN2CCOCC2)c2c(C)cc(=O)oc2c1
InChIKey: OCBTUQFDYMKWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 51.91, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccncc2)C1
InChIKey: KOUBZNPKAPLHJS-ZDUSSCGKSA-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 348.38, ALogP 1.65, HBA 6, HBD 0, PSA 77.96, QED 0.84
Compound (SMILES): CCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIKey: JGWAISASUJXNAJ-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 306.32, ALogP 2.2, HBA 5, HBD 0, PSA 70.4, QED 0.49
Compound (SMILES): O=C(O)CCc1ncc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: LLKNRMJVKUZNMR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.32, ALogP 4.03, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): COc1ccc2nc3c(c(NCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3
InChIKey: MONBJAXTKVHFAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 572.69, ALogP 4.84, HBA 9, HBD 3, PSA 127.36, QED 0.23
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIKey: XGIXHWDLHVYSEZ-WMZOPIPTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.39, ALogP 3.49, HBA 4, HBD 1, PSA 64.99, QED 0.81
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1)C(C)C
InChIKey: JGLUJZLLQORWAL-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.55, ALogP 1.01, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): O=S1(=O)CCCCN1C[C@H](O)Cn1c2ccccc2c2ccccc21
InChIKey: KQSYLMFIQXXHQD-HNNXBMFYSA-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): Nc1nc2oc3ccc(C4CCC5(CC4)OCCO5)cc3c(=O)c2cc1C(=O)O
InChIKey: LMPQBKHRVPCQDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.4, ALogP 3.02, HBA 7, HBD 2, PSA 124.88, QED 0.63
Compound (SMILES): Clc1ccc(-c2nc3cnc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: ABFRLRSYDPITSQ-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 404.9, ALogP 4.55, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: LQJDHDVIFMQDAM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.37, ALogP 4.49, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC(C)(C)C#Cc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: WLRSIXDGZWYMGJ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.61, ALogP 6.93, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2Cl)oc2ccc3ccccc3c12
InChIKey: BMQFDGDDMHIWCN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 18580 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.19, ALogP 5.92, HBA 2, HBD 0, PSA 30.21, QED 0.4
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1
InChIKey: SYNQDGJEQJWLTR-XUXIUFHCSA-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 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): COc1cc2oc(C(=O)OCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: TVAFVIMAUJSJNE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.49, ALogP 3.88, HBA 7, HBD 0, PSA 78.21, QED 0.52
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: ULMZVWDZDWFBMP-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.76, ALogP 7.15, HBA 6, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): C#CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ONEBDZKVWMWYJY-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.4, ALogP 0.16, HBA 6, HBD 1, PSA 90.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: HCCMRFZRXNZGLE-OVVQPSECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 7101.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.59, ALogP 2.42, HBA 6, HBD 2, PSA 108.1, QED 0.4
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)c1
InChIKey: JBHVIGYZHVIDRH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.49, ALogP 5.12, HBA 5, HBD 4, PSA 99.27, QED 0.22
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccc(NC(=S)Nc3ccc(C(=O)Nc4cccc(CC(=O)O)c4)cc3F)c(F)c2)c1
InChIKey: YIIWBAHJXJSWBT-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 618.62, ALogP 5.53, HBA 5, HBD 6, PSA 156.86, QED 0.13
Compound (SMILES): CC(=O)Oc1cc(C)c(C=O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: LYHCQJLNAHLKIV-NTEUORMPSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.42, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): O=C(NOCC1CC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: UFSAZIJIAZPQBR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.57, ALogP 3.3, HBA 7, HBD 2, PSA 115.21, QED 0.24
Compound (SMILES): Nc1cccc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
InChIKey: VYANTCQTFNCCDQ-UPJWGTAASA-N
Target: AdoHcyase_NAD domain-containing protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: G1SVH0
Assay: Inhibition of SAHase from rabbit erythrocytes using S-adenosyl-L-homocysteine as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by Measure-iTTM thiol quantitation reagent based assay
Measurement: IC50 = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 279.27, ALogP 0.11, HBA 6, HBD 4, PSA 104.53, QED 0.58
Compound (SMILES): CCC(Oc1ccc(C)cc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)o1
InChIKey: VFLNKWFMIJICPE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human NPP1 expressed in COS7 cell membranes using p-Nph-5'-TMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.55, ALogP 5.25, HBA 8, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)s1
InChIKey: TYVFYJAYNAHZOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 361.25, ALogP 5.57, HBA 4, HBD 0, PSA 45.91, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MIEFNUDDWZYMFQ-FXHUZVOLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 4050.51
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1
InChIKey: IEEKNLDOQSPYEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.31
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NC1CC1
InChIKey: WKCGEYBYESUICW-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.56, ALogP 4.74, HBA 8, HBD 2, PSA 123.72, QED 0.45
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)CC12CC2
InChIKey: KRNMWFLASUZVPJ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): C[C@@H](Nc1nc(NC2Cc3ccccc3C2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: QNCFEEZALZKPFF-CYBMUJFWSA-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 440.47, ALogP 4.74, HBA 6, HBD 2, PSA 75.62, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCC=C(C)C)c3)coc2c1
InChIKey: QXVUIAMAXDDBME-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.44, ALogP 4.83, HBA 6, HBD 0, PSA 67.13, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncccc2OCc2ccccn2)cc1
InChIKey: GEICNUUKZLWKET-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 276.34, ALogP 4.03, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)n1nc(C)c(Cl)c1C
InChIKey: AYTXEYQJJJBRRI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 248.71, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: OIMVETHFAJVHME-PTXOJBNSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.63, ALogP 6.3, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1cc(F)c(F)c(F)c1
InChIKey: LLBIFHDOPSJDPC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.01, ALogP 6.04, HBA 3, HBD 3, PSA 102.5, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(C(N)=O)cc1
InChIKey: CFBLSYXKTPNMCD-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 179.22, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.77
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)NCCN4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VLGUSKCBVZUBQD-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 510.96, ALogP 4.07, HBA 8, HBD 3, PSA 118.54, QED 0.34
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIKey: WKZOTCQLDVUHRG-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 = 3199 nM (pChEMBL 5.5)
Descriptors: MW 364.9, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1cccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)c1.Cl
InChIKey: BYBLJPOOZASQKH-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 3.61, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCn3ncnc3C2)cc1
InChIKey: SRYPMIXNLAZHRV-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 440.94, ALogP 4.93, HBA 6, HBD 0, PSA 51.25, QED 0.4
Compound (SMILES): COC1CCS(=O)(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: BUDBXKZTTOBKNX-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.47, ALogP 2.48, HBA 5, HBD 1, PSA 71.77, QED 0.68
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: LUJOXCPZQNCMMB-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 451.36, ALogP 3.69, HBA 9, HBD 2, PSA 117.23, QED 0.56
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIKey: OZNNGPAJEJUMAK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 300.75, ALogP 4.1, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1
InChIKey: RROSEJWCLKKWSO-CPJSRVTESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.99, ALogP 4.84, HBA 5, HBD 1, PSA 95.5, QED 0.42
Compound (SMILES): C[C@]12O[C@H]([C@H](O)[C@H](O)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: ICRXMINBMHONPG-KJWQPKDSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.45, ALogP 2.08, HBA 8, HBD 4, PSA 125.95, QED 0.26
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(C5CCNCC5)cc4)n3)s2)CC1
InChIKey: VBJFPCBYRWLBPJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 528.7, ALogP 6.43, HBA 7, HBD 2, PSA 65.97, QED 0.3
Compound (SMILES): Cc1ccc([Te]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1
InChIKey: DFQJEJIHGPHDSY-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 = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 518.95
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: JZHNKEXLWCIYFC-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 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 357.39, ALogP 3.35, HBA 4, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): CCCCN(CC1CCN(Cc2ccc(Cl)cc2Cl)CC1)C(C)=O
InChIKey: NWTPMZUTMIESKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.35, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC(C)C(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: VJLABPNSGBCXOH-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 321.38, ALogP 3.89, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CC(Nc1nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n1)C2
InChIKey: TXAOJZZVXLZXJJ-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 7.300000190734863)
Descriptors: MW 501.46, ALogP 5, HBA 7, HBD 2, PSA 99.41, QED 0.47
Compound (SMILES): O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H](OC[C@H](O)P(=O)(O)O)C1
InChIKey: XXJLQNZZPDHXLI-FXPVBKGRSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.3, ALogP -1.64, HBA 10, HBD 6, PSA 228.66, QED 0.23