lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4ccc(F)cc4)cnc4[nH]ccc34)cc2)CC1
InChIKey: PXOJAKNEDGMEJP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 4.79, HBA 3, HBD 1, PSA 35.16, QED 0.55
Compound (SMILES): CCOCn1c(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: RMWYHUYJZYCOEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.39, ALogP 3.52, HBA 6, HBD 1, PSA 73.46, QED 0.62
Compound (SMILES): COc1ccccc1Cn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KJRUGVSZXDBACD-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 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 429.5, ALogP 1.59, HBA 7, HBD 1, PSA 99.4, QED 0.64
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: VKFLLNZFXUXORW-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 444.37, ALogP 4.24, HBA 5, HBD 0, PSA 53.74, QED 0.6
Compound (SMILES): C[C@H]1[C@H](N(C)CCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: KOYFEOCJPSTKAW-ZFIQNTLZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 959.14, ALogP 6.48, HBA 16, HBD 3, PSA 212.19, QED 0.07
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncc(F)cn2)c(F)c1
InChIKey: CNDMCBBYQNZMLD-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 = 993 nM (pChEMBL 6)
Descriptors: MW 522.84, ALogP 4.04, HBA 6, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: JPOROLKKGAMOLF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 618.86, ALogP 6.1, HBA 5, HBD 0, PSA 68.2, QED 0.1
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: DODHHWNQYBWCPA-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 454.57, ALogP 4.27, HBA 5, HBD 0, PSA 50.08, QED 0.44
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cccc(Cl)c1
InChIKey: FFYPATLVUSCATD-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 336.78, ALogP 4.87, HBA 5, HBD 2, PSA 76.97, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)c(F)c1)CC2
InChIKey: OXEWWESMQJCNFS-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 393.46, ALogP 4.77, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2
InChIKey: KFMXRGXNQZECTP-IAGOWNOFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 297.35, ALogP 2.6, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: GFQKQJHJXXDXJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.36, ALogP 5.01, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: VQSMKZNBVWSXRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.29, ALogP 4.32, HBA 3, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: YQQWQDIFFQTIHI-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.39, ALogP 2.44, HBA 7, HBD 1, PSA 93.25, QED 0.6
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)c1ccc(Br)c2ccccc12
InChIKey: OGTDHOOIGRXVIY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.27, ALogP 3.14, HBA 3, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(C)cn2)ccn1
InChIKey: LIKDYDWODKJNQN-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 343.39, ALogP 3.95, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12
InChIKey: XTLSKKJNOIMMBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 3.9, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): CN(C)CCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: ZIKLJKPJNTUNCS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.3, ALogP 1.14, HBA 7, HBD 1, PSA 62.53, QED 0.92
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1
InChIKey: YFSDSNCCBLHWSK-SNAWJCMRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: SEPQKKSDPVZITO-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 355.48, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(=O)O)s1
InChIKey: BJDXNKJQTLSJPM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.26, ALogP 2.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1cc(C)nn1-c1cc(C(=O)O)ccn1
InChIKey: PXPKNVPANSVBHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP 1.28, HBA 5, HBD 1, PSA 77.24, QED 0.86
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4nnn[nH]4)cn3c2CN2CCOCC2)cc1
InChIKey: FHEHTUSEMAIEHZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.85, ALogP 2.67, HBA 7, HBD 1, PSA 84.23, QED 0.57
Compound (SMILES): CC(O)(CNS(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: ALBXMCVSJWRWLL-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 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.4, ALogP 2.37, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccc(COC(=O)[C@H]2[C@@H](c3ccccc3)[C@H](C(=O)O)[C@@H]2c2ccccc2)cc1
InChIKey: AZEQYNNFUZBSPP-ZJZGAYNASA-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 416.47, ALogP 4.64, HBA 4, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccncc2)CC1
InChIKey: VVNYOEFRKVBXET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.55, ALogP 3.99, HBA 7, HBD 0, PSA 75.88, QED 0.29
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: VCHWYEFWFGBZHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: P23471
Assay: Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.39, ALogP 3.45, HBA 5, HBD 1, PSA 97.38, QED 0.67
Compound (SMILES): CC(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: BBJLCHZEGBSIFB-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 293.33, ALogP 3.25, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCN(CC)CCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: MPWARVYCEIXBNF-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CC3CCCO3)cn2)c1
InChIKey: KTVYOZMZDOAGAD-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 273.29, ALogP 1.82, HBA 5, HBD 1, PSA 77.24, QED 0.92
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cn1
InChIKey: XVVSLWXSZDRWJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.88, ALogP 3.77, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): COc1cc2c(=O)n(CC(=O)OC(C)(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: VVRSLTJSLHFPRE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.44, ALogP 3.39, HBA 7, HBD 1, PSA 95.44, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1
InChIKey: FBQLHSPREUMECT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): COc1cc(NC(=O)C2CC(=O)N=C(N)S2)cc(OC)c1
InChIKey: KXAJBMQVUAIEGW-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 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.35, ALogP 0.99, HBA 6, HBD 2, PSA 103.01, QED 0.86
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnn3ccc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1
InChIKey: BGBIYRFKZBBZMB-GARHLSDISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.53, ALogP 2.77, HBA 6, HBD 2, PSA 88.55, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccncc2)CC1
InChIKey: CZOARCQXYDHVME-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 347.4, ALogP 1.32, HBA 6, HBD 0, PSA 71.97, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1
InChIKey: ZTNJGPMPPIESGP-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 318.33, ALogP 2.8, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)CC(C)C)CC2)c1
InChIKey: GKQBFKSFRHQPRC-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 482.63, ALogP 5.37, HBA 5, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC2(CC1)Cc1ccccc1O2
InChIKey: UTZMENAQHFMAIX-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 373.43, ALogP 2.57, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIKey: RCRAGPJNDUTFKN-MTDXEUNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 9638.6 nM (pChEMBL 5.019999980926514)
Descriptors: MW 521.6, ALogP 2.56, HBA 7, HBD 2, PSA 134.4, QED 0.36
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)CCCCCCCCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)O
InChIKey: OXSUUIGRPMEUPP-WJANKZRCSA-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 4129.59
Compound (SMILES): N#Cc1ccc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)sc23)cc1
InChIKey: JDURLLZLYQHWDI-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 393.87, ALogP 6.56, HBA 4, HBD 2, PSA 61.84, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: UKCLIZMEHSMRLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1864.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 358.38, ALogP 0.73, HBA 5, HBD 3, PSA 130.72, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: WLDOJMBTRSOMJH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.11, ALogP 5.24, HBA 8, HBD 1, PSA 73.56, QED 0.33
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SVTVXPNIJIQXQB-QGZVFWFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 639.64, ALogP 5.79, HBA 5, HBD 2, PSA 107.02, QED 0.1
Compound (SMILES): CCCCNc1nc(N)nc2c1CN(C(=O)c1csc(C)n1)CC2
InChIKey: YQPQLEMBQIUJGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.46, ALogP 2.23, HBA 7, HBD 2, PSA 97.03, QED 0.81
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccncc2)CC12CC2
InChIKey: OCMXVQWXVVAJMF-HNNXBMFYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.41, ALogP 2.09, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)on2)cc1OC
InChIKey: BCOJMFULALPVPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 505.98, ALogP 6, HBA 8, HBD 0, PSA 79.38, QED 0.2
Compound (SMILES): Cc1cccc(C(=O)n2cc(CN(C)c3ccccc3)c3cccnc32)c1
InChIKey: FVQKCDAHUQUNRQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.44, ALogP 4.67, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(NNc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: HNBPNETVLFXBCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.37, ALogP 3, HBA 9, HBD 2, PSA 106.58, QED 0.4
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: HARYKFRZINTOMQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.53, ALogP 2.98, HBA 6, HBD 2, PSA 105.98, QED 0.37
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: WBCWQBKLLSFRCG-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 513.47, ALogP 6.36, HBA 7, HBD 2, PSA 88.51, QED 0.29
Compound (SMILES): COc1ccccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(Cl)cc21
InChIKey: TXDFHOMIDMZXIU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 605.12, ALogP 4.55, HBA 8, HBD 0, PSA 92.28, QED 0.3
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)C)cc3)nc1-2
InChIKey: FCBCJUGNGBLRQE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.49, ALogP 3.2, HBA 7, HBD 1, PSA 83.9, QED 0.54
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2n1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: IDOMHXAHHXHYMO-RUZDIDTESA-N
Target: Chaperone SurA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ABZ6
Assay: Inhibition of rhodamine-WEYIPNV binding to Escherichia coli SurA by fluorescence anisotropy
Measurement: IC50 = 56980 nM (pChEMBL 4.239999771118164)
Descriptors: MW 438.48, ALogP 4.77, HBA 4, HBD 2, PSA 88.52, QED 0.45
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)s1
InChIKey: JDBAYLWBVQVMTD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 197.04, ALogP 2.75, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)NCC1CCCO1
InChIKey: QGALYANDRXZFPA-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JLD271 harboring LasR expression plasmid pJN105L and lasI-lacZ transcriptional fusion reporter pSC11-L measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 255.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 297.44, ALogP 3.38, HBA 3, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): CCC(CC)Oc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1
InChIKey: GMTYOTQEXHJHOF-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 3228 nM (pChEMBL 5.489999771118164)
Descriptors: MW 460.62, ALogP 4.21, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1OC
InChIKey: QZBWXUCBRDYPLJ-FYJGNVAPSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 365.46, ALogP 4.18, HBA 4, HBD 2, PSA 54.88, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1
InChIKey: ZZIVQVAUEFGMNM-AWEZNQCLSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.44, ALogP 4.77, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Cn1cc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4Cl)nc4ccc(NS(C)(=O)=O)cn34)CC2)cn1
InChIKey: QXZZCTDGRVFRQY-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 562.48, ALogP 3.37, HBA 8, HBD 1, PSA 104.84, QED 0.39
Compound (SMILES): CCCCCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: VHZDLNTUGWOWEU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.49, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: FSZQXKAYXFPAOU-RPPGKUMJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.29, ALogP 5.41, HBA 4, HBD 3, PSA 91.4, QED 0.27
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1
InChIKey: OHUHVTCQTUDPIJ-JYCIKRDWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Enzyme Assay: ATR for use in the in vitro enzyme assay was obtained from HeLa nuclear extract (CIL Biotech, Mons, Belgium) by immunoprecipitation with rabbit polycolonal antiserum raised to amino acids 400-480 of ATR (Tibbetts R S et, al, 1999, GenesDev.13:152-157).
Measurement: IC50 = 3.747 nM (pChEMBL 8.430000305175781)
Descriptors: MW 412.52, ALogP 2.86, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): O=C(c1ccccc1Cl)c1sccc1-c1cccc(C(F)(F)F)c1
InChIKey: PUFIKQQYRVLVBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.79, ALogP 6.32, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: XCTNHFBMYIPRDU-OJBMAJLDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 547.08, ALogP 3.1, HBA 8, HBD 0, PSA 86.13, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)cc1
InChIKey: VKPQBTFCCWHIKH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.32, ALogP 2.64, HBA 5, HBD 1, PSA 89.12, QED 0.57
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: JQWHJKJBPYOMKS-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat type-1 InsP3 receptor expressed in chicken DT40 cells in cytosol like medium assessed as increase in calcium release by fluorescence assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.07, ALogP -3.37, HBA 11, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)NCc2ccccc2)c1
InChIKey: AXLZMGLGGIGAOX-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 454.47, ALogP 3.4, HBA 7, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): N=C(NCCC[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)N1CCC1
InChIKey: YGCUNPUGGWOAFR-ZZTWKDBPSA-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 856, ALogP -2.3, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCO)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: CZJYBMSVHJBQGP-CQJMVSDSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 429.52, ALogP -0.02, HBA 6, HBD 7, PSA 186.86, QED 0.14
Compound (SMILES): CCCN1CC(=O)N2Cc3c(c4cc(OC)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: UUEMIQDAZGLXFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 476.53, ALogP 2.32, HBA 6, HBD 2, PSA 104.11, QED 0.42
Compound (SMILES): CCCCNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: TYVUBVANPGPHFM-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 453.91, ALogP 5.54, HBA 6, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): CCc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: HYSAXCDPGIPIAF-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 357.8, ALogP 3.76, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): COc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: LLMWUKJCIBAIJZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 80080 nM (pChEMBL 4.099999904632568)
Descriptors: MW 280.28, ALogP 3.04, HBA 4, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): CC(c1ccccc1)c1cc(O)n(-c2cc(-c3nnn[nH]3)ccn2)n1
InChIKey: NDZPISWATWIEPJ-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 333.36, ALogP 2.3, HBA 7, HBD 2, PSA 105.4, QED 0.59
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: UVNWKGUXQABDQL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.56, ALogP 6.55, HBA 5, HBD 3, PSA 96.26, QED 0.22
Compound (SMILES): CCOc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: MYWICJXUGCWVAW-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 323.35, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: BMUPTCFOPHEYST-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.44, ALogP 0.94, HBA 6, HBD 1, PSA 90.17, QED 0.86
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: RNGUAXFNFMXCQG-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.62, ALogP 3.61, HBA 8, HBD 1, PSA 65.99, QED 0.53
Compound (SMILES): CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1
InChIKey: GZECANYKHKCEFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-Ala-Tyr) peptide as substrate after 5 mins in presence of ADP by fluorescence analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 501.49, ALogP 5.56, HBA 6, HBD 2, PSA 101.9, QED 0.32
Compound (SMILES): FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: HVUATMMGHIDJOR-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 385.35, ALogP 3.39, HBA 6, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): Cc1[nH]nc(Nc2ccnc3ccc(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIKey: CYSCYSCNHFTWFQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 358.47, ALogP 3.89, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(OCc1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIKey: JKSJWUYSQDLXFB-DANJKSSVSA-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 476.57, ALogP 6.29, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): CCN(CC)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: VUNANXQCSFPKSZ-LVZFUZTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 379.5, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCOc1cc(OC)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIKey: JSUNIKSWEDENRJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 669.76, ALogP 4.18, HBA 11, HBD 0, PSA 134.53, QED 0.24
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: VWKWBBBQXXHROI-ZDUSSCGKSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 349.46, ALogP 1.6, HBA 5, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): O=c1ccc2c(C(CO)NCC(c3ccccc3)c3ccccc3)ccc(O)c2[nH]1
InChIKey: OGHCQFJWLZZTSH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.48, ALogP 3.69, HBA 4, HBD 4, PSA 85.35, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: PUNRMJIPMZYYPR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.85, ALogP 7.12, HBA 5, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: IXQCFBLDIDTPEP-RZNTYIFUSA-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 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.32, ALogP 1.41, HBA 8, HBD 3, PSA 143.74, QED 0.44
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: CYJSCTCAPUEIHE-IFCLKOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.54, ALogP 2.83, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XSHPNZOYFVHBMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 557.68, ALogP 5.65, HBA 9, HBD 2, PSA 115.33, QED 0.19