lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1sc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: QGCABTQVZZRWAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.61, ALogP 7.09, HBA 6, HBD 0, PSA 48.53, QED 0.24
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4ccc(Cl)cc4C(F)(F)F)CCCN23)ccc1-n1cnc(C)c1
InChIKey: BXSXNNVIRFGAGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.94, ALogP 5.47, HBA 7, HBD 0, PSA 61.11, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(C)cc4)cccn23)cn1.Cl
InChIKey: CUXBJUWIQYSNEW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.48, ALogP 4.34, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)o1
InChIKey: KOWXCXGYVJQWGF-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(-c2cnc3c(OCc4ccccc4)cccn23)cn1
InChIKey: GEOKYVZOAMJLIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 3.73, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5F)cc4)cccn23)cn1.Cl
InChIKey: RDEVKUSEAMHGFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cnnc(Cl)c4)C5)nc32)c1
InChIKey: PLPZMVARYYWCLF-GPPXOJMUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.99, ALogP 5.38, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(C(=O)N(C)C)c4)cccn23)cn1.Cl
InChIKey: YGBXTRJHKVGXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.74, HBA 6, HBD 1, PSA 88.83, QED 0.46
Compound (SMILES): Nc1nc2oc3ccc(C4=CCC5(CC4)OCCO5)cc3c(=O)c2cc1C(=O)O
InChIKey: OSKHCVGUWCGWIV-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.38, ALogP 2.93, HBA 7, HBD 2, PSA 124.88, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCN3CCc4ccccc4C3)cc3nc(-c4ccco4)oc23)cc1OC
InChIKey: ZYXXHCQSRCDROT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 6.16, HBA 7, HBD 1, PSA 89.97, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccc(Cl)cc1)C(C)C)C(C)C
InChIKey: OHNLGUJQAOSSER-DXUGQKIESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 495.02, ALogP 3.25, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): Cc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1
InChIKey: VMAUOSFBQMHMCI-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 350.42, ALogP 3.08, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): COc1cccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)c1
InChIKey: KWPMSLGCMXLIRE-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 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.42, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): Clc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: ABSBQMPNXRZCGR-ZBFHGGJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 257.76, ALogP 3.99, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CCc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: LFTMQFRCMXWVBO-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 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): c1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)c(CN2CCCCC2)c1
InChIKey: MDRFJUZMMFKJPQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 518.79, ALogP 6.49, HBA 5, HBD 1, PSA 30.98, QED 0.32
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](CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: YCNDYCQGDCFVIA-PQXJMQMLSA-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 4064.54
Compound (SMILES): Clc1ccc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)cc1
InChIKey: RTNFARMIXLCQMZ-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): Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: CAUBJEVILCXFGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 5.67, HBA 4, HBD 0, PSA 63.45, QED 0.41
Compound (SMILES): Cn1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)c1
InChIKey: QDVWPQIJRHXMRF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.31, ALogP 1.61, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIKey: BHAIZVDZNJCJEY-DEOSSOPVSA-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 599.72, ALogP 5.59, HBA 10, HBD 2, PSA 153.26, QED 0.31
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2C1CC(F)(F)C1
InChIKey: JLCXGJQYHXOZNG-CWPLJXCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 2, PSA 82.1, QED 0.66
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NCC(C)(CO)CO)cnc12
InChIKey: XFKIGLIJPIFZQA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.49, ALogP 1.85, HBA 8, HBD 5, PSA 123.81, QED 0.38
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2)C(=O)NC1=S
InChIKey: SZPNYWUMBOXQHP-VQHVLOKHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using human histone as substrate measured after 60 mins in presence of [3H]-acetyl-CoA by microbeta counting method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.29, ALogP 0.94, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCN(CC)c1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1
InChIKey: LVJOSXIHDWKFCU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 321.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 361.45, ALogP 3.89, HBA 6, HBD 2, PSA 82.09, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2CCc2ccc(F)cc2)c1
InChIKey: KBYPMYYZRUNPRA-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 451.89, ALogP 5.12, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)CCC1
InChIKey: DHCFFPADGYZHRJ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.57, ALogP 4.2, HBA 6, HBD 2, PSA 116.37, QED 0.41
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc2ccccc12
InChIKey: MCIMKXCEWAUFSY-SSZFMOIBSA-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 324.36, ALogP 2.83, HBA 5, HBD 0, PSA 70.4, QED 0.48
Compound (SMILES): C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OCC
InChIKey: NRPPGDFFXCTIKK-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 355.32, ALogP 3.09, HBA 6, HBD 0, PSA 66.24, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)c(O)cc1O
InChIKey: QASRKFNNLZSOOL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.71, ALogP 2.68, HBA 3, HBD 3, PSA 69.56, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)s1
InChIKey: SPUYBLWIMQUOOW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.51, ALogP 5.66, HBA 6, HBD 2, PSA 89.55, QED 0.51
Compound (SMILES): CC(CC(=O)O)CC(=O)c1c(CCCCCC(F)(F)F)n(C)c2ccc(Cl)cc12
InChIKey: QJQXCFTWJLJMSB-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.88, ALogP 6.18, HBA 3, HBD 1, PSA 59.3, QED 0.36
Compound (SMILES): CO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]1(C)CC(=O)N1CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCOCC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC1)[C@@]24OO3
InChIKey: FJJRERLCWDCKRW-UTCXOHKZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 974.1, ALogP 6.48, HBA 16, HBD 3, PSA 235.25, QED 0.07
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: RIOUYYWCHVFRGZ-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 = 2883 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.34, ALogP 3.81, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-n2nc(COc3ccccc3)cc2O)c1
InChIKey: JFEKVRDZSRWNEZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.3, ALogP 2.25, HBA 6, HBD 2, PSA 97.47, QED 0.75
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIKey: GUZDPSZLHQZPSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.59, ALogP 1.71, HBA 8, HBD 3, PSA 147.95, QED 0.34
Compound (SMILES): Cc1ncc(C)c2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: KUZUXECNCKWMEE-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 6.699999809265137)
Descriptors: MW 305.74, ALogP 4.56, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CN(C/C=C/c1cccc(Cl)c1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: OCVXSHAXZDQZET-WGCWOXMQSA-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 = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.83, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): O=C(O)Cc1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HKTATCCIIYLNSC-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.61, ALogP 6.53, HBA 3, HBD 1, PSA 74.68, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: WTBOJVLMXJUMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 263.19, ALogP -0.14, HBA 7, HBD 2, PSA 166.67, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: OCSFTELYJDGRKC-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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 689.7, ALogP 6.66, HBA 11, HBD 0, PSA 128.05, QED 0.11
Compound (SMILES): N#Cc1ccnc(N2C(=O)[C@@H](O)C[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: HNGHPNHMUJXQET-DDZLNHKNSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 630, ALogP 4.43, HBA 6, HBD 2, PSA 126.63, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: WKJQIWSYDXRJIH-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.41, ALogP 4.45, HBA 7, HBD 1, PSA 91.8, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(C(=O)O)[se]2)cc1
InChIKey: GEDYJPYOBLZQSS-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 331.21
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)OC(COc1ccc(CCC(=O)O)c(F)c1)CC2
InChIKey: AWBMZPOCIDXPIX-UHFFFAOYSA-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 = 36270 nM (pChEMBL 4.440000057220459)
Descriptors: MW 466.53, ALogP 3.43, HBA 6, HBD 1, PSA 99.13, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: OBDMVUIUOUXDHX-XUQFDIJKSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae NanA using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 814.81, ALogP -6.1, HBA 17, HBD 13, PSA 424.06, QED 0.04
Compound (SMILES): C[C@@H](Nc1nc(NCC(C)(C)C#N)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: YMYMOIAVHSSRHV-LLVKDONJSA-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 405.43, ALogP 4.12, HBA 7, HBD 2, PSA 99.41, QED 0.71
Compound (SMILES): Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1
InChIKey: MDDJLIRTJMWIQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin (unknown origin) incubated for 3 hrs by ADP-GloTM kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.37, ALogP 4.5, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: KWIARTGNUQEYTB-HNRHSUBBSA-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 = 989.4 nM (pChEMBL 6)
Descriptors: MW 3451.09
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)c1C#N
InChIKey: PHXSLQUXNZUSIU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.46, ALogP 5.25, HBA 4, HBD 1, PSA 61.84, QED 0.68
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BFKWRQVPEGSWFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 498.59, ALogP 3.82, HBA 9, HBD 2, PSA 99.92, QED 0.25
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4cccnc4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: UUDARVDQIIXFAL-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 477.44, ALogP 4.53, HBA 7, HBD 2, PSA 88.51, QED 0.52
Compound (SMILES): Oc1c(F)cc(-c2cnc3[nH]ccc3c2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: VCHSVXNNDHWXHW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.42, ALogP 4.72, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): Cc1cc(OCCCN2CCOCC2)c2c(C)cc(=O)oc2c1
InChIKey: FYFHYFVRMWJKQQ-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 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 317.39, ALogP 2.51, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): CCN1CCc2sc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2C1
InChIKey: BSJKOBUSZMTFLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.43, ALogP 2.77, HBA 4, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: BSEUTWIMWAKLLZ-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 537.06, ALogP 6.29, HBA 5, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: JOUBSOGKLYAZOD-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.55, ALogP 5.88, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): O=C(O)c1ccnc(-c2ncn(Cc3ccccc3Cl)c2-c2ccc(F)cc2)c1
InChIKey: VWDTXIZUIKCKPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.83, ALogP 5.15, HBA 4, HBD 1, PSA 68.01, QED 0.5
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: KRSKURCJOGAEOS-GHMZBOCLSA-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 7.301000118255615)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): C[C@@H](Nc1nc(NC2CCC(C)(C)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: WWXJVMKLAXVPDF-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 434.51, ALogP 5.54, HBA 6, HBD 2, PSA 75.62, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: INSSBEWZDRXDNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.69, ALogP 5.95, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): CC(=O)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: MZFHZRBOBFJKEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.38, ALogP 3.75, HBA 5, HBD 0, PSA 77.24, QED 0.66
Compound (SMILES): c1ccc(-c2ccc3nc(C4CCOCC4)c(CN4CCOCC4)n3c2)cc1
InChIKey: GNWGFYTXBVMGQG-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 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 39, QED 0.69
Compound (SMILES): COc1c(/C=C/C(N)=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIKey: CUEGOTRFVYVBTG-SNAWJCMRSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 382.42, ALogP 1.78, HBA 7, HBD 2, PSA 116.95, QED 0.74
Compound (SMILES): COC(=O)Cn1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: NHYWWXUVXKYANO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 18.42 nM (pChEMBL 7.739999771118164)
Descriptors: MW 367.36, ALogP 2.22, HBA 7, HBD 1, PSA 95.44, QED 0.44
Compound (SMILES): COc1ccccc1O[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: FFOHPODZUSMLEU-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 377.42, ALogP 2.27, HBA 6, HBD 0, PSA 74.3, QED 0.8
Compound (SMILES): Oc1cccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)c1
InChIKey: ZRPHTCONBCNIEC-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-BQBZGAKWSA-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 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2cc(C)cc(C)c2)c2ccccc21
InChIKey: INHXVCXCANVLAR-BSYVCWPDSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 361.45, ALogP 3.75, HBA 3, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: BISKCGBQRVAUOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.66, ALogP 4.06, HBA 9, HBD 1, PSA 78.88, QED 0.37
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1Br
InChIKey: IZWPLSJHJACDNP-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 6.699999809265137)
Descriptors: MW 318.17, ALogP 4.22, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): Cc1ncc(Cc2cccc(CCO)c2)c(N)n1
InChIKey: CLAXVJRRXGSGJP-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 243.31, ALogP 1.49, HBA 4, HBD 2, PSA 72.03, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: HQZBZIAUNHPIAS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 335.31, ALogP 4.16, HBA 4, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): Cc1c(F)cccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)c(=O)n2C
InChIKey: JATJZQLYNHAKKI-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 469.49, ALogP 3.28, HBA 7, HBD 1, PSA 99.4, QED 0.45
Compound (SMILES): CC[C@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: OPJAHFPWRJDNDC-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 336.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.43, ALogP 3.68, HBA 6, HBD 2, PSA 98.24, QED 0.43
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(-c2c[nH]cn2)cc1
InChIKey: USPGHSBOVPOUBA-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 = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 496.54, ALogP 4.29, HBA 5, HBD 2, PSA 91.22, QED 0.35
Compound (SMILES): Nc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: UJCGSVDVRDOQKA-NYMASUJMSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.42, ALogP -2.55, HBA 11, HBD 7, PSA 213.28, QED 0.21
Compound (SMILES): CCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)cn1
InChIKey: FAHAOJZACIEPIU-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 0.8, HBA 8, HBD 1, PSA 107.99, QED 0.64
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-n1c(C)nc2cnccc21
InChIKey: VNGSAFKJOYCSHN-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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.39, ALogP 4.97, HBA 6, HBD 0, PSA 65.97, QED 0.46
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1Br
InChIKey: VCGWROPGXPEYJD-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 282.1, ALogP 1.94, HBA 4, HBD 1, PSA 68.01, QED 0.91
Compound (SMILES): CC(=O)CC1(O)C(=O)Nc2ccc(Cl)cc21
InChIKey: ZSAGYDHNYJBYTB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 239.66, ALogP 1.46, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Fc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: PKVKJUWOHXPGCE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 460.43, ALogP 5.19, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): O=C(c1cscn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: LVZFMSIJUHOSCC-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 514.05, ALogP 5.74, HBA 6, HBD 0, PSA 53.74, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: PJCZXZCRIZHERG-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 397.46, ALogP 2.47, HBA 6, HBD 0, PSA 71.97, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(Cl)c3)c2c1
InChIKey: CCOJWPKNKDXSEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.85, ALogP 5.07, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: FQBRQRVXPUQKLG-IYARVYRRSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.53, ALogP 2.74, HBA 6, HBD 1, PSA 65.77, QED 0.88
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(C)cc3)c(=O)c2c1
InChIKey: RCCZHOOFHQOKDI-UKTHLTGXSA-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 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.52, ALogP 4.25, HBA 6, HBD 1, PSA 88.85, QED 0.39
Compound (SMILES): Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1
InChIKey: DENWVAYZRYZBAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) as substrate measured after 45 minutes by Kinase-Glo luminescent assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 512.94, ALogP 8.15, HBA 6, HBD 2, PSA 73.06, QED 0.23
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: ALHMGHMQVQOVLA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 321.41, ALogP 3.5, HBA 6, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3-c3ccccc3)cc2)n1
InChIKey: KMIORFFZVMVTNL-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 443.53, ALogP 5.3, HBA 5, HBD 3, PSA 91.32, QED 0.34
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: DKJANHCLDDZJRY-HSZRJFAPSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.49, ALogP 4.44, HBA 5, HBD 1, PSA 74.77, QED 0.45
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc(C#N)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: UZTANZHBBDPZDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 374.44, ALogP 5.02, HBA 4, HBD 1, PSA 83.21, QED 0.69
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: RACFSMUYWZWUMF-JTQLQIEISA-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 7.301000118255615)
Descriptors: MW 494.35, ALogP 4.83, HBA 8, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O
InChIKey: JNLNEIIZZQABDP-ZBWGKUOUSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 438.43, ALogP 0.94, HBA 10, HBD 0, PSA 134.8, QED 0.35