lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: ULLGUKHCADBLQN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.46, ALogP 5.18, HBA 5, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)C(=O)O
InChIKey: QJVZNZJGIQXUNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.49, ALogP 4.12, HBA 9, HBD 2, PSA 148.99, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)nc4)cnc23)c2ccccc12
InChIKey: FXLGFEGZMVWCIO-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 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 528.64, ALogP 4.12, HBA 8, HBD 1, PSA 115.71, QED 0.34
Compound (SMILES): Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](OCc3ccc(-c4ccncc4)cc3)CO2)c(Cl)c1
InChIKey: LCGQSOQKFPWOEK-OJBMAJLDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 496.39, ALogP 5.74, HBA 6, HBD 0, PSA 58.4, QED 0.33
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCCCN2CCCCC2)c(OCCN2CCCCC2)c1
InChIKey: ICOMXKVTPPPFIC-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492.75, ALogP 5.96, HBA 5, HBD 1, PSA 30.98, QED 0.35
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: NAVGNOHPZVGLBF-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 488.48, ALogP 6.02, HBA 6, HBD 2, PSA 75.62, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: BETWRLRZNBHALV-HZMVEIRTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/2005(H5N1) neuraminidase using MUNANA as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.52, ALogP 1.34, HBA 5, HBD 4, PSA 130.75, QED 0.49
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: JKEMXAWDMZULEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 509.61, ALogP 4.42, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCCCC1C(O)Cn1c2ccccc2c2ccccc21
InChIKey: AITVKXKDZNBQNA-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 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.49, ALogP 2.97, HBA 4, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): N=C(CCl)NCCCc1nn(CC2CCCC2)c2ccccc12
InChIKey: GRZLMBNRDLTGCD-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) preincubated for 15 mins followed by BAEE addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.88, ALogP 3.96, HBA 3, HBD 2, PSA 53.7, QED 0.35
Compound (SMILES): CCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C
InChIKey: QPFFQZIETBZFRR-QSFRASQOSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.61, ALogP 2.95, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YXUKHPDSQFNWFK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 406.36, ALogP 6.84, HBA 4, HBD 0, PSA 52.06, QED 0.33
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cncc(Cl)c2)n1)C1CC1
InChIKey: KKRJUHWKVGWXTJ-GHMZBOCLSA-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 358.88, ALogP 4.01, HBA 6, HBD 2, PSA 75.62, QED 0.78
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]
InChIKey: XYIDPPMVSFGWQV-YEGVEROJSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.56, ALogP 5.97, HBA 7, HBD 1, PSA 149.88, QED 0.21
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CCO)c3)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: ZXDDNDZGXUXSDF-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 466.5, ALogP 2.99, HBA 8, HBD 2, PSA 112.08, QED 0.56
Compound (SMILES): O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: DYNNACXRJIVDFN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1147.47
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C(C)C)S(C)(=O)=O)cn23)CC1
InChIKey: ARONQNLHSYWLKW-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 504.06, ALogP 3.49, HBA 6, HBD 0, PSA 78.23, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)n2)cc1.Cl
InChIKey: PLLXNDGROAAOQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.56, ALogP 4.63, HBA 7, HBD 5, PSA 145.34, QED 0.14
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(CC)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: LQOVXXQVZQEEKA-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 519.64, ALogP 5.86, HBA 7, HBD 1, PSA 69.54, QED 0.4
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: FQOVWGJWJAOWBO-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 502.45, ALogP 5.25, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): CNc1ncc(C(=O)OC(C)c2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: LGCXJBCALNIFGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.38, ALogP 3.34, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(=O)N(C)C2CCN(c3nnc(-c4ccnn4C)c4ccccc34)CC2)cc1
InChIKey: DNOPEPQGOQOIGR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.59, ALogP 3.84, HBA 7, HBD 0, PSA 70.39, QED 0.44
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1Cl
InChIKey: SNYZZKKVKCUZEG-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 348.19, ALogP 4.15, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cccc(N)c2)OC(C(=O)O)=C[C@@H]1O
InChIKey: YBZAXMVZFDLFIF-OVJXPFRRSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.4, ALogP -2.05, HBA 8, HBD 7, PSA 191.44, QED 0.25
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)C(C)C)cn23)CC1
InChIKey: IGYBKFSRFDAESW-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 475.01, ALogP 3.5, HBA 6, HBD 0, PSA 74.99, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)cn1CC
InChIKey: WQAGUZXTQVTIRL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 125.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.8, ALogP 5.8, HBA 6, HBD 1, PSA 80.64, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIKey: KBUPQDLZLKTMBB-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.53, ALogP 1.92, HBA 7, HBD 5, PSA 110.38, QED 0.49
Compound (SMILES): Cc1c(OCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: SMAHDHMVPLGFDF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.5, ALogP 3.84, HBA 8, HBD 3, PSA 127.08, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(C)/C=C/c1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)O
InChIKey: PWUCGBRJDKRAQY-HEDYSWBHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3932.26
Compound (SMILES): C/N=C(\NC)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HQWVCBWLNCJQOF-ZTTXAYQISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 829.96, ALogP -3.12, HBA 10, HBD 11, PSA 300.36, QED 0.03
Compound (SMILES): O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: HLOFZSMAMJMDDK-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 451.96, ALogP 3.22, HBA 6, HBD 0, PSA 62.97, QED 0.6
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: RTLDPKPAUBOXGC-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity to recombinant human Nav1.7 after 18 hrs by radioligand binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.97, ALogP 4.02, HBA 6, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)ccc21
InChIKey: XOWOQNDKBWTIMP-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.46, ALogP 2.83, HBA 6, HBD 2, PSA 101.78, QED 0.47
Compound (SMILES): CC(C)(c1ccc(Cl)cc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: KZVFIAJADGKVPK-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 357.8, ALogP 3.65, HBA 5, HBD 2, PSA 88.24, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1
InChIKey: IOCMNXRIFNSUHI-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 336.35, ALogP 2.21, HBA 5, HBD 2, PSA 97.11, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3scnc3c2)C1
InChIKey: DQJHPAVDVRCBJL-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.9, ALogP 3.41, HBA 6, HBD 0, PSA 68.73, QED 0.64
Compound (SMILES): Brc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: OKLLCXQQBVCIPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.13, ALogP 4.86, HBA 1, HBD 0, PSA 13.14, QED 0.62
Compound (SMILES): CC(C)(O)CC(=O)NCCc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIKey: PDXFYKHCQHPMFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 558.99, ALogP 6.66, HBA 6, HBD 3, PSA 96.37, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: UTQONIXVKXBWRV-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 378.43, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CC1
InChIKey: BTTSRGHCXSFVPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.5, ALogP 4.75, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): Clc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CC2CC2)cc1
InChIKey: SVBPSIGYLVRIFY-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 377.84, ALogP 3.86, HBA 6, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)C12CC3CC(CC1C3)C2
InChIKey: QDDQNPHRHBGEIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.52, ALogP 3.08, HBA 6, HBD 1, PSA 75.94, QED 0.84
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)N(C)C)cc2c1C(N)=O
InChIKey: VCHQRSNNPYKZBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.53, ALogP 2.09, HBA 5, HBD 4, PSA 133.63, QED 0.58
Compound (SMILES): Fc1ccc2c(C3CCN(CCN4CCCCC4)CC3)noc2c1
InChIKey: MKLRZKCKJQKVTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.43, ALogP 3.63, HBA 4, HBD 0, PSA 32.51, QED 0.86
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)cc1Br
InChIKey: BXZRVBGOJMOAMS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.14, ALogP 4.06, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(C(F)(F)F)cc2)c2c(N)ncnc21
InChIKey: WWAYTHRXXUXZOG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1F
InChIKey: NCXBXYIRLDJNEP-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 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 384.35, ALogP 2.04, HBA 6, HBD 4, PSA 164.66, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIKey: ZUKDAGGYCSVPDO-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 451.84, ALogP 4.68, HBA 7, HBD 1, PSA 90.41, QED 0.58
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C#N)cc3O2)cc1
InChIKey: QSGDJVVBKFHFMV-HKUYNNGSSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.4, ALogP 3.36, HBA 5, HBD 1, PSA 88.78, QED 0.78
Compound (SMILES): Clc1ccc2c(n1)O[C@]13CC[C@H]1NC[C@H]23
InChIKey: CRXFCGUGNWJSEY-XLDPMVHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
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](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: QVBLFUZCOMZKBR-FRBREJNYSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 4064.54
Compound (SMILES): CC(CNC1=NN=C(c2ccc3[nH]c(=O)[nH]c3c2)CS1)c1ccccc1
InChIKey: DOBVFVMGKWFAHN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 365.46, ALogP 3.06, HBA 5, HBD 3, PSA 85.4, QED 0.66
Compound (SMILES): COc1cc(C(=O)NCCN2CCCCC2)c2ccccc2n1
InChIKey: LTOMOHBMGCYTAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.46, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: ACTUKRWKENIPCH-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 687.72, ALogP 7.46, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCC(C(C)(C)C)CC1
InChIKey: UKNZGXIABNKLCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.54, ALogP 3.57, HBA 6, HBD 1, PSA 75.94, QED 0.87
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
InChIKey: AXMXMMJXTSJFHK-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.44, ALogP 0.94, HBA 6, HBD 1, PSA 90.17, QED 0.86
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: RBDNYNLKFRMRRE-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.75, ALogP 3.8, HBA 9, HBD 1, PSA 69.23, QED 0.36
Compound (SMILES): Cc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1
InChIKey: RVSYIYQSUPXNGM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CO[C@@H]1O[C@H](CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: STWPEEVVYCGFGV-YXINZVNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.71, ALogP 5.35, HBA 7, HBD 2, PSA 73.87, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1
InChIKey: QGWQHTRMWSMPRY-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 553.64, ALogP 6.3, HBA 6, HBD 1, PSA 101.78, QED 0.2
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CNCC4)nc12
InChIKey: DAIMOGAYMHVUBZ-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 316.36, ALogP 2.18, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1F
InChIKey: JBAZNFHIDNQNMZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.32, ALogP 5.91, HBA 5, HBD 0, PSA 95.51, QED 0.27
Compound (SMILES): Nc1oc2cnc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: XRKNWZFHCOFEGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(F)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: LVXKRHCWIKALJX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 6.07, HBA 4, HBD 0, PSA 40.85, QED 0.29
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIKey: PPKDCZCQYYRBDP-NJNXFGOHSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 389.5, ALogP 4.43, HBA 3, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: NVCNWRHNHYPOQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 246.32, ALogP 0.89, HBA 6, HBD 1, PSA 72.86, QED 0.87
Compound (SMILES): Cc1nn(C(=O)c2cccnc2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: AXKOZAJLACUUNC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.21, ALogP 3.83, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cccc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: NUUXRXDZKMLTMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 609.15, ALogP 6, HBA 6, HBD 3, PSA 118.53, QED 0.23
Compound (SMILES): COc1cc(CCOc2ccnc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)c2)cc(OC)c1
InChIKey: WWCRQXUDSQOFEW-BGYRXZFFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.6, ALogP 4.16, HBA 7, HBD 2, PSA 84.95, QED 0.47
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccccc2)CC12CC2
InChIKey: RKIQMMHUMJWNKZ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.44, ALogP 3.09, HBA 4, HBD 2, PSA 77.15, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: QUKXWNWVUDCALS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.42, ALogP 4.23, HBA 4, HBD 1, PSA 68.17, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)coc2c1
InChIKey: WARRWOYPGIDNCX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.54, ALogP 6.64, HBA 6, HBD 0, PSA 67.13, QED 0.23
Compound (SMILES): COCCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: VWHNXILWLGRVCZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.03, ALogP 2.71, HBA 7, HBD 1, PSA 96.25, QED 0.51
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4C(N)=O)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: BHRKHDFKWNFQAJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.64, ALogP 4.22, HBA 6, HBD 1, PSA 93.17, QED 0.39
Compound (SMILES): COc1ccc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: UUECOJIIJDTIAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): O=C(N1C[C@H](O)C=C[C@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: XIJZONOVYVLTTL-IZZNHLLZSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 4.4, HBA 6, HBD 1, PSA 80.48, QED 0.43
Compound (SMILES): FC1(F)CC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: QQGZDIVDOFXSIU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.33, ALogP 4.71, HBA 8, HBD 2, PSA 101.4, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)no2)cc1
InChIKey: WEIMQJLRQYBWOQ-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 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.34, ALogP 2.66, HBA 4, HBD 1, PSA 86.19, QED 0.81
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: WCHZXBLXXAFJCN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.45, ALogP 4.25, HBA 6, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1
InChIKey: VHRYOZHNFLYWFP-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.58, ALogP 2.22, HBA 8, HBD 1, PSA 103.06, QED 0.58
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O
InChIKey: WAZSDRHTJNAQFW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 41150 nM (pChEMBL 4.389999866485596)
Descriptors: MW 471.56, ALogP 2.64, HBA 9, HBD 2, PSA 120.38, QED 0.49
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CN(C(=O)CC#N)CC12CC2
InChIKey: VCBQNQKWRAHHIR-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3F)cc1)CC2
InChIKey: KKNUQTDMJPBUTG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.46, ALogP 4.77, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: RSILBHODWHDQGU-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 521.06, ALogP 6.59, HBA 4, HBD 0, PSA 40.85, QED 0.26
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1
InChIKey: AOODKMJLNXJPMI-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 552.72, ALogP 5.05, HBA 8, HBD 1, PSA 65.99, QED 0.31
Compound (SMILES): CCCc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12
InChIKey: RCJAABLMTMQMKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 335.33, ALogP 5.12, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: GPIBPFWBIZYQEM-NRFQWKTPSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 353.33, ALogP -1.77, HBA 7, HBD 6, PSA 156.55, QED 0.35
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN(C)C)cc2=O)CC1)c1ccccc1
InChIKey: RLZJEGKGIHARPJ-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.58, ALogP 1.76, HBA 7, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NCCC1C(=O)Nc2ccccc21
InChIKey: SZDFIVJGWVHZAV-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 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.22, ALogP 1.07, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: MVIKIWUDHUBUEP-LJWWSQQRSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 606.68, ALogP 3.42, HBA 6, HBD 5, PSA 145.86, QED 0.17
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CCC4)c3)cc12
InChIKey: HSNVLQAMFTXHCI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 618.59, ALogP 6.23, HBA 7, HBD 3, PSA 122.04, QED 0.18
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(OC(F)(F)F)cc1
InChIKey: RIHWKYWWASYPGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.25, ALogP 4.05, HBA 5, HBD 2, PSA 73.31, QED 0.76
Compound (SMILES): Cl.Nc1sc2ccccc2c1Oc1cccc(Cl)c1
InChIKey: RJZHDJBHNMTXQR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.76, ALogP 4.93, HBA 3, HBD 1, PSA 35.25, QED 0.72