lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)nn(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: ZCJZEMHPXBFNJP-CYWCHRQTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.5, ALogP 4.41, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
InChIKey: AXRIOSSELCTUQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.35, ALogP 3.32, HBA 7, HBD 1, PSA 90.64, QED 0.57
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cc(F)cc(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: DLGCUPHDQFPUHN-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.97, ALogP 5.37, HBA 7, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(F)c1)c1ccc4cccnc4c1O3)CCCC2
InChIKey: GIEJCGGPITUYIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.45, ALogP 5.52, HBA 4, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: XXSXUFUJLDNHEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.41, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: IMOVKTPQLNFZJC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 312.46, ALogP 3.74, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-KUAARGSBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(S(=O)(=O)C(F)F)cc4)C3)c(N)c2c1C
InChIKey: MYKGURFEIWWUMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 467.52, ALogP 2.51, HBA 8, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): O=Cc1ccc(OCc2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1
InChIKey: SQRFYIWEJAQLDV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.43, ALogP 3.49, HBA 7, HBD 0, PSA 91.15, QED 0.39
Compound (SMILES): COc1ccc(-c2c(OCc3ccncc3)ccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: DGSWJAJLMCZGBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.48, ALogP 3.67, HBA 8, HBD 0, PSA 86.92, QED 0.44
Compound (SMILES): CN(C)c1ccc2ncnn2c1-c1ccc(C#N)cc1
InChIKey: JIMRKTBTWNOPDV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.33, HBA 5, HBD 0, PSA 57.22, QED 0.71
Compound (SMILES): CCCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: KRPLQPDDQMRBNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 354.33, ALogP 4.39, HBA 5, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): CNC(=O)c1cc(-c2ccncc2)c[nH]1
InChIKey: CUQAMHMOOUOTLK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 201.23, ALogP 1.44, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: OUKAWAWYISJJLW-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.45, ALogP 2.1, HBA 6, HBD 2, PSA 108.71, QED 0.38
Compound (SMILES): CCCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: JZRWPKFNKSXXFD-SBSPUUFOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.51
Compound (SMILES): CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: ZDXQQVFMMXIXCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.5, ALogP 3.8, HBA 7, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): CCc1ccc(-c2c(-c3ccc(C)cc3)n(Cc3ccc(OC)cc3)c3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: IJGZSDZNKYLJDT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 504.59, ALogP 7.17, HBA 5, HBD 0, PSA 74.37, QED 0.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GRZFFQDNONUZFL-MGYOIZNYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1000.17
Compound (SMILES): COc1nn(CCN(C)C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: LXLPWCXTLWTVLC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.33, ALogP 2.5, HBA 8, HBD 1, PSA 102.24, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2ccccn2)c1
InChIKey: PLAYYQDTNSRGEA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): C[n+]1c(/C=C/c2ccc(Cl)cc2)ccc2ccccc21.[I-]
InChIKey: JZIONOMFZALCOC-MXZHIVQLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.78, ALogP 4.49, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OCCCN5CCOCC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: IDIZGFUDIPHVLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 612.65, ALogP 4.87, HBA 8, HBD 3, PSA 117.71, QED 0.26
Compound (SMILES): N#Cc1cccc(COc2ccc(-n3cc(C(=O)O)nn3)cc2C#N)c1
InChIKey: ULHCCZWXAHHVRI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.32, ALogP 2.29, HBA 7, HBD 1, PSA 124.82, QED 0.75
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: OYVMHPVGPXKEGW-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 CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444, ALogP 4.51, HBA 3, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(CCc2nc(NCCc3ccccn3)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: JKCWEVLFHZCHNB-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.57, ALogP 4.49, HBA 7, HBD 3, PSA 117.1, QED 0.33
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5OC(F)(F)F)CC4)cc3)c12
InChIKey: VDJMIERKUPUGPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): C=C[C@H]1CN(CCCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: YOUNCAFCTUBWGS-KYNGSXCRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.41, ALogP 3.59, HBA 4, HBD 0, PSA 66.92, QED 0.46
Compound (SMILES): CN(CC(N)=O)Cc1cncc(-c2ccc(N3CCOCC3)cc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: XQCWEJUBHVONSF-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.43, ALogP 1.5, HBA 5, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GLHGNYCDYVAOMD-BLRBJFNZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.45, ALogP 4.04, HBA 6, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COc1cnc(-n2cncn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: CKPDNSGECMPHSQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 1.32, HBA 8, HBD 1, PSA 126.31, QED 0.35
Compound (SMILES): Cc1c(O)cccc1C(=O)c1ccc(-c2ccc(F)cc2F)s1
InChIKey: XLBGXOQQUHAVQI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.36, ALogP 4.94, HBA 3, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)Cc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: RTSBJHLEQNSWFK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.43, ALogP 5.64, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCC3CC3)cc2)o1
InChIKey: KGBIVKAZJJGKMZ-UCQKPKSFSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.5, ALogP 4.59, HBA 5, HBD 2, PSA 112.21, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1)CCCC3
InChIKey: OQHLQIYMTNGWJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 460.96, ALogP 5.69, HBA 5, HBD 1, PSA 74.44, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc3c(C4CCNCC4)c[nH]c3c2)cn1
InChIKey: OHKNLFDNNMGDOH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.38, ALogP 4.79, HBA 3, HBD 3, PSA 52.74, QED 0.63
Compound (SMILES): O=C1c2cc(F)ccc2NC(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: ZCYFSJJCWYZURF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 527.62, ALogP 5.95, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: IAILMXLUNTXPAW-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 CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.95, ALogP 3.59, HBA 4, HBD 3, PSA 85.43, QED 0.56
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIKey: HSPSGYMCTYNNSC-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 329.34, ALogP 1.97, HBA 6, HBD 2, PSA 105.96, QED 0.89
Compound (SMILES): Cc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIKey: QAMCMBRACOGQTN-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 6642 nM (pChEMBL 5.179999828338623)
Descriptors: MW 316.3, ALogP 2.87, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CC[C@@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: VQQUXURSDIAWIJ-SNVBAGLBSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.38, ALogP 2.05, HBA 7, HBD 3, PSA 123.81, QED 0.44
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNS(C)(=O)=O)cc3)c2c1N
InChIKey: XCDFSSDRIZPGES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 520.73, ALogP 4.63, HBA 8, HBD 2, PSA 121.03, QED 0.31
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCC2)[C@@H]1c1cccc2c(=O)cc(C)oc12
InChIKey: YZENNHFCBHOUSM-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 1, PSA 85.61, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCCCC4)cc3)ccc21)C(=O)NO
InChIKey: IASUMLLILHNANQ-PBXQCXKZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.58, ALogP 2.9, HBA 5, HBD 4, PSA 84.83, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2
InChIKey: BBZNFBWCPMBPKH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.43, ALogP 4.16, HBA 5, HBD 3, PSA 112.48, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: DKSGXFNAMPTPCZ-KBUITJEWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1873.1
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: RTVFYQFPRPGBNB-FMIAHUORSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1508.87
Compound (SMILES): Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncc2)cc1=O
InChIKey: VEGNFCDCYREMAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.87, ALogP 2.65, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: AVMFNJJDFFARPS-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 509.49, ALogP 3.17, HBA 6, HBD 1, PSA 105.15, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: QBZGUCHXCACTQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.45, ALogP 4.78, HBA 6, HBD 2, PSA 75.34, QED 0.45
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-CVEARBPZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CLXOEYRLLVMPJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 525.66, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: BWEYVQFGUMVMTM-LDPVMEAMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 573.06, ALogP 5.43, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2c(Cl)cccc2Cl)c1
InChIKey: RTFUWYINTKWQNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.69, ALogP 6.96, HBA 1, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(F)c2)C3)c1
InChIKey: GQEUBMZAWXJOLM-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 614.6, ALogP 5.78, HBA 6, HBD 0, PSA 85.16, QED 0.21
Compound (SMILES): CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)F
InChIKey: SINGOZFWGHXAEG-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 354.29, ALogP 2.1, HBA 7, HBD 2, PSA 88.74, QED 0.82
Compound (SMILES): CCN(Cc1cncs1)C(=O)COc1ccc(C)cc1
InChIKey: RIFFNNNDTCZCCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.39, ALogP 2.88, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)nc1
InChIKey: WFBRJBQNYOSYST-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 520.57, ALogP 3.9, HBA 8, HBD 1, PSA 131.55, QED 0.38
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1ccc(Cl)cc1Cl
InChIKey: XLDARIDHSKXNLT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.28, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(C)c2oc(N)nc2c1
InChIKey: QOTCULOVLLBLDH-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 162.19, ALogP 2.03, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): Clc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: PNTJEGMMNGQJPY-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): COCCn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: CTHLAPNHCMOVBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat liver mitochondria using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.23, ALogP 4.24, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3ccc(Cl)cc3)n2)n1
InChIKey: PVECYGATUWBAIJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.73, ALogP 3.5, HBA 5, HBD 0, PSA 60.92, QED 0.73
Compound (SMILES): C#CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ONLWPFYSGUGFBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.48, ALogP 3.6, HBA 4, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)cc1OC
InChIKey: XCQXMGXXZMEUBX-LPFJTETCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.53, ALogP 5.44, HBA 5, HBD 0, PSA 55.84, QED 0.35
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ncccc3OC)c12
InChIKey: CWPXZGJFGZADAR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 326.4, ALogP 2.68, HBA 7, HBD 2, PSA 90.88, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)nc2ccc(Cl)cc2c1O
InChIKey: UPMBXOHLGCIFLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 304.78, ALogP 3.53, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): N#Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: DPKDVJYPLBKDHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.46, ALogP 1.82, HBA 4, HBD 2, PSA 84.56, QED 0.85
Compound (SMILES): Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: GOOSNFHJOVCMSO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.86, ALogP 2.04, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): FC(F)(F)c1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: AEIPCMGZCAFHRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 568.63, ALogP 5.12, HBA 9, HBD 1, PSA 87.99, QED 0.31
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCC6(CCN(C)CC6)CC5)c(C)c4)nc32)C1
InChIKey: ZAUHBLDNEWOLFI-NDEPHWFRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 670.83, ALogP 5.95, HBA 8, HBD 1, PSA 97.38, QED 0.33
Compound (SMILES): O=C(NCc1ccncc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccncc5)cnc34)cccc2c1
InChIKey: AAEFWTWIEWZGDE-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.72, ALogP 6.23, HBA 8, HBD 2, PSA 109.76, QED 0.19
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCN3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: IRFWOELLQMHSKY-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 532.61, ALogP 2.65, HBA 10, HBD 1, PSA 126.19, QED 0.39
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCO[C@H]2OCC3)cc1F
InChIKey: XWMXOCYELLGRQF-FZNQNYSPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.91, ALogP 3.3, HBA 7, HBD 2, PSA 89.55, QED 0.73
Compound (SMILES): CC(=O)SCC(CCc1ccccc1)P(=O)(O)O
InChIKey: RWVIXGLOYRSVSU-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.31, ALogP 2.45, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): Clc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: OZXIGLKISXJFGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.92, ALogP 5.02, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)c(N)c1
InChIKey: HBNUXWFTHWHLHL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 235.25, ALogP 1.85, HBA 5, HBD 1, PSA 80, QED 0.65
Compound (SMILES): O=c1[nH]ccc2nc(N3CCC(O)CC3)nc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: KESYUFNFYLJZHN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.38, ALogP 3.04, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): O=C(C[C@]1(O)CC[C@H](Cc2ccc(F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KQKYIUVHVBZFBO-VVONHTQRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.43, ALogP 3.75, HBA 4, HBD 3, PSA 95.33, QED 0.61
Compound (SMILES): COc1cccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: XRWKURCYXQDQTO-AOMKIAJQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.51, ALogP 4.96, HBA 6, HBD 1, PSA 74.6, QED 0.59
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: MRAYRMSFMXCRAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 473.49, ALogP 2.51, HBA 8, HBD 1, PSA 114.03, QED 0.56
Compound (SMILES): CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: REVJNSVNICWODC-KIDMSAQOSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 486.66, ALogP 2.92, HBA 5, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CCOc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: WBYUTSMEYSWTJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 656.79, ALogP 8.19, HBA 5, HBD 1, PSA 57.7, QED 0.2
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: ANSCUZGMQVFGTB-ACHIHNKUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 718.3, ALogP 4.45, HBA 6, HBD 5, PSA 161.63, QED 0.17
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CC=CC3)nc12
InChIKey: BMXVGSWLIBSGMK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.85, ALogP 3.58, HBA 6, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)C)c3)c(=O)n12
InChIKey: QELDSOIUAJIEGL-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.61, ALogP 3.74, HBA 9, HBD 2, PSA 112.34, QED 0.42
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1
InChIKey: ACLUEOBQFRYTQS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.44, ALogP 4.44, HBA 4, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): CN[C@@H](C)Cc1ccc(OC)cc1
InChIKey: UGFMBZYKVQSQFX-VIFPVBQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 179.26, ALogP 1.85, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccc2c(c1)CCO2.Cl
InChIKey: BQOFYKPGQCZGGD-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 analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 3.67, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): CN(C)C(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: JJYJXZODNWHHKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 539.63, ALogP 4.7, HBA 7, HBD 0, PSA 71.66, QED 0.48
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3ccc(F)s3)n3cnnc23)cc1
InChIKey: LMFWMBVAUJYDPA-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.47, ALogP 3.67, HBA 7, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: VYGQKAWFMNCRKR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 455.45, ALogP 4.6, HBA 6, HBD 2, PSA 101.9, QED 0.4
Compound (SMILES): CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O
InChIKey: ALUYFVDXAQXTKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins followed by addition of NADPH regenerating system measured for 15 mins by EROD assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.51, ALogP 3.51, HBA 6, HBD 0, PSA 85.38, QED 0.56
Compound (SMILES): Cc1ccc([C@@H](C)n2nnc3cnc4ccc(-c5ccnc(C)c5)cc4c32)cc1
InChIKey: XMGLDSGFTZRJFY-QGZVFWFLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.47, ALogP 5.27, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCNC/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FKCFHZKTLKUCIY-UGEZWFRVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.66, ALogP -0.52, HBA 7, HBD 5, PSA 174.17, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)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)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NAISJNRYSPDSSQ-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1070.4