lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
InChIKey: ZPFXDKGUYIOWFH-FQEVSTJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 537.63, ALogP 7.06, HBA 6, HBD 1, PSA 59, QED 0.23
Compound (SMILES): CCN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1
InChIKey: RQULEZVOMNUAOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.6, ALogP 2.93, HBA 6, HBD 2, PSA 77.57, QED 0.66
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCOCC1
InChIKey: JAQSBZGLXYODOQ-KKWITKANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 951.19, ALogP 8.49, HBA 10, HBD 2, PSA 149.54, QED 0.13
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(Br)cc1)C(=O)N(C)N(C)C#N
InChIKey: FQQZSNLVMYLAHA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.27, ALogP 2.38, HBA 4, HBD 1, PSA 76.44, QED 0.47
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LFYURUFJYXVUBL-HWBZZXBSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 619.77, ALogP 7.27, HBA 6, HBD 2, PSA 109.86, QED 0.27
Compound (SMILES): OCCc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: HZTUBWNGLIWXGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 364.88, ALogP 5.17, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: CITBWVHGBMGKDO-PEACJXIOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 568.04, ALogP 8.05, HBA 3, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): O=C1CN(Cc2ccc(O)c3ncccc23)Cc2ncccc2N1
InChIKey: IALZSHJOSKRTDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.35, ALogP 2.29, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): Cn1c(Nc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O
InChIKey: LSCQADWRWOEQGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)[nH]n2)cc1
InChIKey: HJXLILPVEGEJPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.88, ALogP 7.37, HBA 2, HBD 3, PSA 69.81, QED 0.29
Compound (SMILES): CN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIKey: JBQVUHZBUWPGOC-GAQJKIJGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 236.75, ALogP 2.84, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): CC(C)N1CCN(Cc2cc(C(=O)N3CC(n4cnc5c(N)ncnc54)C3)nn2C)CC1
InChIKey: AILZFWMIAFOQFT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 50 mins in presence of 70 nM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.54, ALogP 0.37, HBA 10, HBD 1, PSA 114.23, QED 0.61
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: JLFGWDKWMKUEHB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1123.18
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ARRTYWASSCXELN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 498.52, ALogP 4.2, HBA 6, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: OOSAWCAECZEMCW-DJKXKCNZSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin) using Ac-QGRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3578.07
Compound (SMILES): CCn1c(=O)c2c3c(sc2n(CCOC)c1=O)CCC3
InChIKey: BEDGRTKIAFOXNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 294.38, ALogP 1.38, HBA 6, HBD 0, PSA 53.23, QED 0.86
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OC(F)(F)O5)n[nH]3)cc2)CC1
InChIKey: IBUMDLHZUCXAHU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 123.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.47, ALogP 4.16, HBA 6, HBD 3, PSA 91.51, QED 0.54
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: OUWPLANKBAZARJ-LICLKQGHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560.45, ALogP 4.83, HBA 6, HBD 2, PSA 117.88, QED 0.17
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccc(C#N)cc2)CC1
InChIKey: SZUZITSNCMHLSF-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.65, ALogP 2.81, HBA 6, HBD 0, PSA 45.98, QED 0.62
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RQRAPENOPIVCKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.65, ALogP 3.82, HBA 7, HBD 0, PSA 73.82, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc2ncsc2c1
InChIKey: APWTVSAYJSUBCS-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 341.42, ALogP 3.65, HBA 5, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIKey: MJTHJIXTLXNAFQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 480.65, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: YRBPELAQLRDOQE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 348.4, ALogP 3.89, HBA 4, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): Cn1c(N2CCC(C)(N)CC2)nc(N)c(-c2cccc(Cl)c2Cl)c1=O
InChIKey: MYVHJHFDMPHBRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 382.3, ALogP 2.65, HBA 6, HBD 2, PSA 90.17, QED 0.83
Compound (SMILES): CC(CO)c1cnc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)c(O)c1
InChIKey: IYUGNCTVLGPNOP-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.69, ALogP 2.49, HBA 6, HBD 3, PSA 112.41, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: DYEZDPGQNJAKFP-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CNCCC3
InChIKey: ZFHSVILTWVPKJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.25, ALogP 2.34, HBA 1, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC/C=C\c2ccc(F)cc2)CC1
InChIKey: DJBHHEQBMOYWRH-IWQZZHSRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 359.87, ALogP 4.87, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)cc1
InChIKey: ZPLPMPLPZHYFAM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.55, ALogP 4, HBA 7, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GZQZMXSGXHHHLO-NGZVUHGPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 47024 nM (pChEMBL 4.329999923706055)
Descriptors: MW 3094.76
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncc(N)c3)c(O)cc2Br)C1=O
InChIKey: VNETYRHQRHRNEF-TVPGTPATSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 436.29, ALogP 3.38, HBA 7, HBD 2, PSA 105.75, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3cccc(O)c3n2)cc1OC1CCCC1
InChIKey: YFPRYSCSGSYRMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 378.43, ALogP 4.52, HBA 5, HBD 2, PSA 80.68, QED 0.68
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2cc(F)c(CS(C)(=O)=O)cc2F)no1
InChIKey: NZLIFYOTOWZDRW-SWHMAYCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.57, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: KUHISBZXQSKCLH-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GM-CSF-stimulated human TF-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.45, ALogP 2.12, HBA 8, HBD 3, PSA 125.97, QED 0.58
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: WLQPDKMUGJLFLQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 529.66, ALogP 4.33, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)ccc12
InChIKey: YIPPHGKJWRCYPT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Cn1ncc2c1CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIKey: YGZYVSXXPMBBFJ-VHSSKADRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 306.37, ALogP 2.48, HBA 5, HBD 1, PSA 55.87, QED 0.75
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1
InChIKey: ZHCOOXMPQJFPFS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.48, ALogP 2.52, HBA 11, HBD 0, PSA 123.38, QED 0.15
Compound (SMILES): COc1cc(CCc2nc(CCC(=O)NO)cs2)cc(OC)c1OC
InChIKey: WWABKWHRVZDTRF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 291.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.44, ALogP 2.39, HBA 7, HBD 2, PSA 89.91, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: POXCOSDYRZSAMC-BMFZPTHFSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 414.4, ALogP 0.55, HBA 5, HBD 5, PSA 153.03, QED 0.33
Compound (SMILES): COc1ccc(Nc2c(-c3c[nH]c(C)n3)nc3ccccn23)cc1
InChIKey: WWTZERNRABUKSV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 319.37, ALogP 3.79, HBA 5, HBD 2, PSA 67.24, QED 0.6
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CN)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: HOBGPDMGZWCWAJ-JNVLNVLSSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 1.78, HBA 6, HBD 2, PSA 107.72, QED 0.4
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)ccc21
InChIKey: ICZSAXDKFXTSGL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of wild type human STING by SPA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 678.76, ALogP 2.46, HBA 10, HBD 4, PSA 222.12, QED 0.15
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(Cl)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: UQTPHMQZGCEMKG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 624.55, ALogP 4.65, HBA 9, HBD 2, PSA 158.14, QED 0.24
Compound (SMILES): CSCC/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KACGOMLHHMYJOU-WVTUPXKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP -0.83, HBA 12, HBD 5, PSA 163.93, QED 0.23
Compound (SMILES): Cc1ccc(CCC(=O)O)cc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: QOTJBAGYQAXMQN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 477, ALogP 6.64, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccco1
InChIKey: RCHMOBFVVHVEGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP production by alphascreen assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): CN(C(=O)CNC(=O)/C=C/c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)CC1
InChIKey: CBDKUIMXHXNEFQ-BQYQJAHWSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 457.57, ALogP 0.1, HBA 6, HBD 1, PSA 120.93, QED 0.58
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: COQCBADNBTZWQG-NSVAZKTRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.68, ALogP 6.09, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(NCc2ccccc2N(C)S(C)(=O)=O)c2cc[nH]c2n1
InChIKey: BXAPHLWRYMQLJC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 537.65, ALogP 3.55, HBA 9, HBD 3, PSA 124.71, QED 0.29
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(S)n1/N=C/c1ccc(Br)cc1
InChIKey: FSILUXZMSXESHT-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 528.46, ALogP 4.36, HBA 7, HBD 2, PSA 89.24, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)ccc32)c1F
InChIKey: RUFPWBMBIBJRDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to DNA-tagged BRAF (unknown origin) V600E mutant by KINOMEscan assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1015.11
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2cnccc12
InChIKey: GWOWAIHLEPEITG-CJLVFECKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.48, ALogP 4.89, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)nc1n2CCN1C(=O)Cc1nc2nc(C)cc(C)n2n1
InChIKey: FGJSEOXAQSMSKE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.41, ALogP 1.99, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCCN1CCOCC1
InChIKey: YTJMLNJMFPYBMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 649.66, ALogP 6.49, HBA 8, HBD 1, PSA 99.22, QED 0.14
Compound (SMILES): COc1ccc(-c2cc3c(NC(CO)[C@H](O)C4CC4)c(C(N)=O)cnn3c2)cn1
InChIKey: GIAVIMLLWTWHHZ-XCWJXAQQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.44, ALogP 1.05, HBA 8, HBD 4, PSA 135, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BPBXWKXAXVVZAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 485.57, ALogP 1.26, HBA 8, HBD 2, PSA 128.78, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(F)nc4)sc23)cc1
InChIKey: JVMVZXODGWDRLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 409.44, ALogP 4.18, HBA 6, HBD 1, PSA 87.33, QED 0.48
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4c(OC)cccc4[nH]3)CC2)cc1
InChIKey: MAFQRGJTJAMOBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.49, ALogP 3.02, HBA 5, HBD 1, PSA 67.03, QED 0.65
Compound (SMILES): O=C(CN1C(=O)CC2(CCCCC2)CC1=O)N1CCC(N2N=C(c3ccc(F)c(F)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIKey: LQCYRKINIPYHSL-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 566.65, ALogP 4.18, HBA 5, HBD 0, PSA 90.36, QED 0.4
Compound (SMILES): CCCCn1c([C@@H]2CCCN2c2ncnc3[nH]cnc23)nc2cccc(F)c2c1=O
InChIKey: UCKUXSKUOVGKMJ-HNNXBMFYSA-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 after 2 hrs by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.45, ALogP 3.34, HBA 7, HBD 1, PSA 92.59, QED 0.55
Compound (SMILES): Cn1c(Oc2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O
InChIKey: CWUBKVUOOYFSQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.31, ALogP 2.24, HBA 6, HBD 1, PSA 73.46, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(C)c1-c1ccc(F)cc1
InChIKey: DHXMHJZTKWGKCL-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.33, ALogP 4.17, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: KENGQNHOYJFIKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.57, ALogP 5.49, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCCC(=O)O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: MWVOWMWGKQZVSU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.52, ALogP 2.1, HBA 6, HBD 3, PSA 138.45, QED 0.49
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCNC(=O)OC(C)(C)C)c2c1
InChIKey: GBFBQJYCXPSPIA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.47, ALogP 4.42, HBA 5, HBD 1, PSA 65.38, QED 0.68
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnc(N4CCOCC4)c3)cc2F)C1
InChIKey: SMUCDJLDBIDSJK-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 395.44, ALogP 2.01, HBA 6, HBD 1, PSA 81.49, QED 0.8
Compound (SMILES): COc1cc(Nc2ncc(C)c(-c3cc4c(o3)CCN(C(=O)CC#N)C4)n2)cc(OC)c1OC
InChIKey: AUQFDENAUUIHBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.49, ALogP 3.61, HBA 9, HBD 1, PSA 122.74, QED 0.56
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NC(=O)c4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: FTAJIIGLHUBYLB-WSVATBPTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 542.37, ALogP 3.84, HBA 9, HBD 2, PSA 134.61, QED 0.45
Compound (SMILES): Cc1cccc(O)c1C(=O)C[C@@H]1CC[C@@H]2[C@H]3C(=O)c4c(C)cccc4O[C@@H]3CCN12
InChIKey: KNJADUGVIYKDFZ-LKMOQRQYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.49, ALogP 4.08, HBA 5, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): CNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: FPNJPZMGGOFERG-UHFFFAOYSA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 505.65, ALogP 3.57, HBA 7, HBD 3, PSA 98.41, QED 0.38
Compound (SMILES): O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1ccc(Cl)cc1
InChIKey: FXAXUPTZPABSTK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: VBDKUXNVUJGNOM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.01, ALogP 4.6, HBA 7, HBD 1, PSA 101.09, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KKBUAMYDGFOFDL-CNGTZZTQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CC(C)C[C@H](C(=O)N1CCN([C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCOC2=O)CC1)N1C(=O)N[C@@H](CC(=O)O)C1=O
InChIKey: ZINQQCJOLATSIK-VYJAJWGXSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to PCSK9 (unknown origin) by SPR assay
Measurement: Kd = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 694.75, ALogP -3.64, HBA 11, HBD 8, PSA 299.75, QED 0.02
Compound (SMILES): CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
InChIKey: DTPIGHJZEZDEAO-QCDSWUKFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 493.61, ALogP 4.76, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4ccccc4F)nn3)cc2)cn1
InChIKey: AOXMXKZZJGQNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.39, ALogP 4.2, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4cnccn4c3NC3CCCCC3)c2c1
InChIKey: FPYQKKHWZICZME-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 80020 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.54, ALogP 5.39, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=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)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: GQNWIKBXYGWSFC-KZVYWKKZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing Galpha15 by Calcium 6-QF dye based fluorescence assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 2439.88
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OC)c(CC=C(C)C)c2)c(OC)cc1O
InChIKey: DUPGBBYGFDZHDV-ZRDIBKRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.5, ALogP 5.54, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: SKAFAZCCABIHMK-WYMPLXKRSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 434.78, ALogP 6.68, HBA 4, HBD 0, PSA 29.66, QED 0.32
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1F
InChIKey: ZDIYVZHOBXJMNL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.3, ALogP 1.59, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): COC(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: YBXOWHFBMCRTOG-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 233.23, ALogP 0.55, HBA 6, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: ITRYFIIBZHGRLZ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 303.43, ALogP 2.45, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C=CCCn1cc(-c2cnc(OCC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: KWYIXQZKANFDQR-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.49, ALogP 2.84, HBA 6, HBD 1, PSA 89.45, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(NC2CCCOC2)CC1
InChIKey: VHWXYNHIYRFCLL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 419.53, ALogP 3.73, HBA 6, HBD 1, PSA 66.75, QED 0.81
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Oc1ccc2cc(O)ccc2c1
InChIKey: FRSGRURBNYCMBJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.47, ALogP 5.61, HBA 7, HBD 4, PSA 111.91, QED 0.27
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12
InChIKey: PYQGFKNDEHIFLC-CQSZACIVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.88, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCCC1C(C(=O)Nc2cc(C)ccc2Cl)=C(C)NC2=C1C(=O)CCC2
InChIKey: FNELRMSVIVZRDB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.9, ALogP 4.89, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1[nH]cnc1-c1nc2cnccn2c1NC1CCCCC1
InChIKey: HAXGCHMSWXBCKY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 90130 nM (pChEMBL 4.039999961853027)
Descriptors: MW 296.38, ALogP 3.17, HBA 5, HBD 2, PSA 70.9, QED 0.78
Compound (SMILES): Cc1c(N2CCN(Cc3ccccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GKSNJIHLXDVKQO-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 546.62, ALogP 3.06, HBA 8, HBD 1, PSA 89.39, QED 0.37
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1-c1nnc(C)o1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: ILEKDDLNABRBKB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI3K (p110α/p85α) (h) [Non-Radioactive Assay]: PI3K (p110α/p85α) (h) is incubated in assay buffer containing 10 μM phosphatidylinositol 4,5-bisphosphate and MgATP (concentration as required). The reaction is initiated by the addition of the ATP solution. After incubation for 30 minutes at room temperature, the reaction is stopped by the addition of stop solution containing EDTA and biotinylated phosphatidylinositol-3,4,5-trisphosphate. Finally, detection buffer is added, which contains europium-labelled anti-GST monoclonal antibody, GST-tagged GRP1 PH domain and streptavidin allophycocyanin. The plate is then read in timeresolved fluorescence mode and the homogenous time-resolved fluorescence (HTRF) signal is determined according to the formula HTRF=10000×(Em665 nm/Em620 nm).
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 488.94, ALogP 4.33, HBA 10, HBD 2, PSA 137.64, QED 0.36
Compound (SMILES): O=c1[nH]c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2c(=O)n1O
InChIKey: LNVOJSZFMVIYIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 351.32, ALogP 0.87, HBA 6, HBD 3, PSA 121.26, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)O)cc1
InChIKey: YRRXVUMICWUKLO-JKSUJKDBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 360.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 353.34, ALogP 3.58, HBA 3, HBD 2, PSA 58.56, QED 0.8