lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: DBLKKJGQBJOZCJ-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.39, ALogP 3.35, HBA 4, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): Nc1ncc2c(n1)-c1cnc(Nc3ccccc3)nc1CC2
InChIKey: NLAPLSSUCXXGER-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 290.33, ALogP 2.36, HBA 6, HBD 2, PSA 89.61, QED 0.75
Compound (SMILES): Nc1oc2c(N3CCOCC3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GBWDAXDKSDWCIA-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 362.79, ALogP 3.78, HBA 6, HBD 2, PSA 76.55, QED 0.74
Compound (SMILES): Fc1ccc2c(c1)CC(Nc1nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n1)C2
InChIKey: VKNFFJYVRRTAGG-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 494.44, ALogP 5.27, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): CCCCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: WAIUSCSXQJMCOF-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.29, ALogP 2.38, HBA 6, HBD 1, PSA 59.29, QED 0.88
Compound (SMILES): CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)ncnc21)c1ccccc1
InChIKey: RLPHTFBAVDZPLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.85, ALogP 4.73, HBA 6, HBD 2, PSA 75.86, QED 0.52
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: CKVKBHJDMPBKRF-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 295.68, ALogP 4.09, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CN([C@H](CCO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YYXOHGQWYWXPJB-JOCHJYFZSA-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 670.65, ALogP 5.44, HBA 6, HBD 3, PSA 135.45, QED 0.14
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
InChIKey: NVOKBONTLOAJKA-CQJMVLFOSA-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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.48, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=O)NC(CO)(CO)CO)cc1
InChIKey: UQRGGLIQNKCXJK-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.63, ALogP -1.25, HBA 10, HBD 10, PSA 212.2, QED 0.14
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: AEPZRPYBBQPTFL-QGZVFWFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 624.63, ALogP 6.37, HBA 4, HBD 1, PSA 94.99, QED 0.17
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: CPFOGAYNTUSNHL-PMPGOVLDSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1863.77
Compound (SMILES): Clc1ccc(-c2nc3ccc(C4=CCCC4)cn3c2CN2CCOCC2)cc1
InChIKey: LIBKONBYYWRLNU-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 393.92, ALogP 5.05, HBA 4, HBD 0, PSA 29.77, QED 0.62
Compound (SMILES): O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: QFIMHPVKRJLGEW-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 525.03, ALogP 6.42, HBA 4, HBD 0, PSA 40.85, QED 0.27
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1ccccc1N1CCCC1=O
InChIKey: RYEOXOFCHTYTFM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of full-length FXR (unknown origin) expressed in HEK293 cells after 18 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 384.39, ALogP 2.78, HBA 6, HBD 2, PSA 113.81, QED 0.56
Compound (SMILES): CN(C)CCOc1cccc(/C=C2\COc3ccccc3C2=O)c1
InChIKey: NZTDLGONIXHANG-FOWTUZBSSA-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 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.39, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cncc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: UOBJQCXKMFJOJP-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 495.39, ALogP 4.4, HBA 9, HBD 2, PSA 125.19, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIKey: PYBJWQWRGHLQAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine serum BuChE
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.55, ALogP 2.21, HBA 6, HBD 1, PSA 76.34, QED 0.63
Compound (SMILES): FC1(F)CCCC1Nc1nc(NC2CCCC2(F)F)nc(-c2cccc(Cl)n2)n1
InChIKey: PDSKCDIBFYQGCE-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 430.84, ALogP 4.79, HBA 6, HBD 2, PSA 75.62, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: PMAVWIUHRNZTBP-LREDOTFTSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 50.25 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3437.06
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: OIDVWUSONRQJHL-HXUWFJFHSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.44, ALogP 3.67, HBA 7, HBD 0, PSA 103.39, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2cccc(C)c2)c(O)c([N+](=O)[O-])c1
InChIKey: GQZLVFJFIIOYBL-GIJQJNRQSA-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 359.34, ALogP 2.15, HBA 7, HBD 2, PSA 123.29, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)ncn3C)C1
InChIKey: XNTAXLNFGLMJPF-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.88, ALogP 2.69, HBA 6, HBD 0, PSA 73.66, QED 0.65
Compound (SMILES): COCCOC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: YUZWCVSNDPOOFO-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 315.35, ALogP 0.45, HBA 6, HBD 0, PSA 74.3, QED 0.71
Compound (SMILES): CNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: BFMFHHBVYCVTTH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.43, ALogP 2.97, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC(F)(F)C4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: POVDFECNFQEJSG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.41, ALogP 4.25, HBA 9, HBD 2, PSA 125.19, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIKey: HXQDMGAEYOLHOC-HNNXBMFYSA-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 389.43, ALogP 2.71, HBA 6, HBD 0, PSA 74.3, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2F)CC12CC2
InChIKey: SPCAFPJRCLLTAO-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.47, ALogP 2.39, HBA 5, HBD 1, PSA 82.19, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3cc(Cl)cc(Cl)c3)cc2O)c1
InChIKey: VNKGLVYANHHHFT-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 364.19, ALogP 3.57, HBA 5, HBD 2, PSA 88.24, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: MNSKWDCHHWEEAZ-YZSQISJMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.55, ALogP 1.82, HBA 7, HBD 2, PSA 120.99, QED 0.42
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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)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](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PGGCIPJGXPZYMB-FKLARWTJSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 5495.19
Compound (SMILES): C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2C3CC2CN(C)C3)C1
InChIKey: IKEYHDWLJQLYRM-FKXRAVRNSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 3.65, HBA 4, HBD 0, PSA 60.23, QED 0.79
Compound (SMILES): C=CCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: CNKRDCFEKZCHJJ-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 276.24, ALogP 1.77, HBA 6, HBD 1, PSA 59.29, QED 0.87
Compound (SMILES): Fc1ccc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)cc1
InChIKey: MHTVLMSXUYOCCK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.25, ALogP 6.72, HBA 4, HBD 0, PSA 52.06, QED 0.32
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: OIGPINBHIFRNBG-HAAWTFQLSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 370.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.38, ALogP 3.6, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN(C/C=C/c1cccs1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: WCWPIOWDDHQWQS-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 220.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.41, ALogP 3.66, HBA 4, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: VTMBTGQUKIEUCM-FUBBUTDDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 508.62, ALogP 3.19, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): O=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccccc1
InChIKey: JOCCPEMYPYDXJH-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 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.93, ALogP 5.99, HBA 6, HBD 0, PSA 60.92, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2ccccn2)CC1
InChIKey: OPNVTXFKNMHKPA-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 361.42, ALogP 1.32, HBA 6, HBD 0, PSA 71.97, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)n2cc(I)c3cccnc32)c1
InChIKey: AKQCMADDJRJNKY-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.17, ALogP 3.64, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): O=c1cc(Sc2ccc(F)cc2)[nH]c(=O)n1O
InChIKey: MXZKIALQQJIQCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 254.24, ALogP 1.06, HBA 5, HBD 2, PSA 75.09, QED 0.62
Compound (SMILES): CCN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1)S(C)(=O)=O
InChIKey: OQGMHMQXQWUJMF-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 490.03, ALogP 3.1, HBA 6, HBD 0, PSA 78.23, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: UVWYWEUTGVSRLL-AIZCISDGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1141.3
Compound (SMILES): FC(F)c1csc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: KXYSDNWDMNWMPI-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 480.48, ALogP 5.91, HBA 7, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OC)c2)[C@H]1NC(C)=O
InChIKey: OKRQXKYGFNZTAL-PWRODBHTSA-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 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@@](C)(=N)=O)CC2)n1
InChIKey: JESNSKPPMWEWAT-YSVRNHBLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.56, ALogP 2.75, HBA 9, HBD 2, PSA 109.02, QED 0.63
Compound (SMILES): COc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1
InChIKey: FKUQZILZPJKQBD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 294.33, ALogP 3.88, HBA 3, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): CN(C)c1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)nc1
InChIKey: CFJROUOQZZNEHG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.41, ALogP 1.28, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): O=c1cc(Sc2ccccc2-c2ccc(F)cc2)[nH]c(=O)n1O
InChIKey: SKMXOJSNKBJHPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): CCCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: KEPOUNLFKKCDEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 288.44, ALogP 3.16, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)cc1
InChIKey: CJWRPDJMIDWKPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 342.39, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): O=C(CCCCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)N1CCN(c2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: AENYKQLZJSHCKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 18660 nM (pChEMBL 4.730000019073486)
Descriptors: MW 614.58, ALogP 6.61, HBA 7, HBD 0, PSA 80.04, QED 0.19
Compound (SMILES): CNS(=O)(=O)Nc1nnc2cc(OCC34CCC(F)(CC3)CC4)c(C3CC3)cn12
InChIKey: ZDKCKDIVFJTTSL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.51, ALogP 2.92, HBA 6, HBD 2, PSA 97.62, QED 0.71
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCCC1)C2
InChIKey: AHNJRNODGPQYEF-JJRVBVJISA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 279.42, ALogP 3.23, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Cl)cc5)c4=O)cc3F)ccnc21
InChIKey: QOONQQCFMFEAPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 16.83 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.95, ALogP 6.11, HBA 7, HBD 1, PSA 91.04, QED 0.29
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCn3ccnc3)cc2)n(CCCC)c1=O
InChIKey: RCHNJNZPJDHLJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 604.76, ALogP 3.19, HBA 11, HBD 1, PSA 121.21, QED 0.2
Compound (SMILES): CC(C)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: PDUDNXSQRGZGMJ-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 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.56, ALogP 2.95, HBA 5, HBD 2, PSA 94.88, QED 0.42
Compound (SMILES): O=C(O)CCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VWPUCVXBEVWICV-NRFANRHFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 485.61, ALogP 4.26, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): Cc1ccc2oc(-c3ccccc3Br)cc2c1
InChIKey: RYZJXYQSDKRAGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): CCOc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1
InChIKey: MYOIEUHHQNLWNX-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.55, ALogP 5.59, HBA 5, HBD 2, PSA 93.46, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: KMQMFGLYVIBYJN-ZSHGJUGYSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 0.646 nM (pChEMBL 9.1899995803833)
Descriptors: MW 3627.17
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: QBXYQIGSCLACEV-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.65, ALogP 3.78, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(F)cc3)nc1-2
InChIKey: CNIRGVBNIJLUFT-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.4, ALogP 3.64, HBA 6, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): CC(C)c1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]
InChIKey: YXQIORVSRCHODD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to recombinant human N-terminal His6/Sumo-tagged PDK1 (29 to 436 residues) expressed in Escherichia coli BL21
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 276.12, ALogP 3.7, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CNc1nccc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)n1
InChIKey: JJPBOCLQZCNQLJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.5, ALogP 4.26, HBA 6, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccn(COCc3ccccc3)c12
InChIKey: YIRBHTDCTRVJHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 615.74, ALogP 6.06, HBA 9, HBD 2, PSA 131.32, QED 0.18
Compound (SMILES): CC(O)CNc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: YADRVMCMMMHOSZ-QVDQXJPCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 382.39, ALogP 2.96, HBA 7, HBD 3, PSA 95.85, QED 0.68
Compound (SMILES): CCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
InChIKey: UVCJVWDOTPZNJM-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.52, ALogP 4.29, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(Br)cc2)c1
InChIKey: MITOFELVTHNBGA-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 344.17, ALogP 3.4, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(Cl)cc3)cc(=O)c2c1
InChIKey: XUJCBCJNHZXJCY-ONNFQVAWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 440.88, ALogP 3.82, HBA 6, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cn2[se]c3ccc(F)cc3c2=O)cc1
InChIKey: AYAGAKOUIMAONJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 365.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: XSAQFVZJTOJQCI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.81, ALogP 3.78, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: GHXXRVROEGUYDA-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 437.47, ALogP 5.52, HBA 4, HBD 0, PSA 29.77, QED 0.42
Compound (SMILES): Cn1ncc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc21
InChIKey: NDMBBCVJXILSLG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 1.12, HBA 7, HBD 1, PSA 93.25, QED 0.7
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(-c4ccccc4)cn23)CC1
InChIKey: VLXZDDZIRWSBJP-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 445.95, ALogP 4.38, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3ccc(Cl)cc3)ccc(O)c2[nH]1
InChIKey: ZYGCRSBMTNWJJQ-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.83, ALogP 2.75, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
InChIKey: ZGUQCHKWBUCKTA-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 550.3, ALogP 7.23, HBA 5, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: SCKAFECHWFQWIZ-WLJAXQAKSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.62, ALogP 4, HBA 5, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: VFUWYNPQDXMVOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.64, ALogP 6.01, HBA 5, HBD 1, PSA 79.31, QED 0.35
Compound (SMILES): Nc1nc2oc3ccc(/C=C/C4CCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: STIRBBHCQFHOEU-AATRIKPKSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.37, ALogP 3.83, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): COc1ccc(CC(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: IJIJUGMZZZKKHK-PTXOJBNSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 515.65, ALogP 5.59, HBA 5, HBD 1, PSA 68.23, QED 0.34
Compound (SMILES): Cc1ncccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: XPEPZVXYLPKBMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 322.42, ALogP 2.68, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCC3)cc2)cc1
InChIKey: ZIIYCIXZMYHIDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.55, ALogP 3.17, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3ccnc(Cl)c3)nc21
InChIKey: XZAZBWCDNDANBF-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 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.71, ALogP 2.9, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HHVOOJDLCVOLKI-RUZDIDTESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced channel currents by whole cell patch clamp method
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.51, ALogP 4.95, HBA 3, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): O=C(Nc1ncc(CO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: OLZKXMLLVOENDP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.42, ALogP 4.52, HBA 5, HBD 3, PSA 74.25, QED 0.56
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCN(c4ncccn4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: YPXQHURHYKDPKF-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 507.47, ALogP 4.03, HBA 9, HBD 2, PSA 104.64, QED 0.48
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(O[C@@H](C)c2ccccc2)n1
InChIKey: JKHKXGWHVHXXCS-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc3ccccc23)c1
InChIKey: HVQIFPIBLPQECK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 344.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 357.39, ALogP 2.84, HBA 4, HBD 4, PSA 121.52, QED 0.54