lovingscience/chembl-v37-raw-activities huggingface dataset:
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](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(N)=O
InChIKey: XVBZRCOZVZZKSU-OGNUMGNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 4949.61
Compound (SMILES): CC[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: OJZHUKKBXRODNV-CHWSQXEVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N4CCN(C)CC4)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: YGKQELHBAUZPPA-HMIXDJPHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 919.1, ALogP 6.43, HBA 10, HBD 4, PSA 181.12, QED 0.11
Compound (SMILES): Oc1ccc(C(c2ccccn2)c2cccs2)cc1
InChIKey: BGRGJURZTFHDFD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 267.35, ALogP 4.03, HBA 3, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1ccc(C(F)(F)F)cc1F
InChIKey: UGKOKFMQWVIAPQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 527.56, ALogP 6.18, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCn3cc(CN4C(=O)Nc5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2
InChIKey: TZZXZIZZQNVEBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 915.03, ALogP 8.42, HBA 14, HBD 2, PSA 196.62, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cncc5[nH]4)c3n2)c1
InChIKey: HVARZDRDOQDRTC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.03, ALogP 6.32, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: FWBULGFXPCEZCW-RLOJTGAKSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.7, ALogP 1.63, HBA 11, HBD 5, PSA 143.37, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: HYHFCQALDDJXFZ-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 645.78, ALogP 4.32, HBA 7, HBD 4, PSA 154.81, QED 0.14
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C2CC2)Oc2cnccc2-3)c1
InChIKey: IMUQMJFWSHDHRX-GZAIGYLVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 400.48, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(F)F
InChIKey: YJZXOHCPDWISMV-GYCJOSAFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.56, ALogP 4.4, HBA 5, HBD 2, PSA 60.08, QED 0.51
Compound (SMILES): CCCC(OC(=O)c1ccccc1)C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: AYRMNVOCYULOLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 19.45 nM (pChEMBL 7.710000038146973)
Descriptors: MW 518.54, ALogP 6.15, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: PWFRKFVFXTYALZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.45, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)N1CCOCC1)c(O)c2O
InChIKey: JDYIXWMXVMSCLX-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 0.86, HBA 7, HBD 3, PSA 133.24, QED 0.55
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)cc(OC)c1OC
InChIKey: IBVPBSGLTHYJNX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 399.4, ALogP 3.59, HBA 6, HBD 4, PSA 121.91, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1S(N)(=O)=O
InChIKey: JNFQGORLTRRYND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.23, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: OQWWPGFZOFJMCP-DCKQJDKTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 5223.88
Compound (SMILES): COc1ccc(N2CCC3(CCN(Cc4cccc(Cl)c4)C3)C2=O)cc1C
InChIKey: VPTLOYBKZNTDPM-UHFFFAOYSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.91, ALogP 4.29, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(F)c2)N1
InChIKey: RSBXVWZLXNEFFN-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.3, ALogP 1.52, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1
InChIKey: UKWMUTHXNYJMDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cells by Cheng-Prusoff analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.3, ALogP 4.16, HBA 5, HBD 1, PSA 60.17, QED 0.48
Compound (SMILES): c1ccc(CCCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: VZKHZZWUIQYOLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.45, ALogP 4.26, HBA 3, HBD 0, PSA 21.06, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: SHHUINVCDPOTOD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 500.63, ALogP 3.89, HBA 6, HBD 2, PSA 105.12, QED 0.42
Compound (SMILES): O=C(c1ccccc1)[C@H]1CCCN(C(=O)CCc2nc(-c3ccco3)no2)C1
InChIKey: XSZNTCNMCPXDTP-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 3.38, HBA 6, HBD 0, PSA 89.44, QED 0.61
Compound (SMILES): N#Cc1cccc(Cl)c1-c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)cc1
InChIKey: JWQFOFKMYNYETJ-RTWAWAEBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-AG as substrate incubated for 15 mins followed by substrate addition and measured after 30 mins by mass spectrophotometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 450.93, ALogP 2.99, HBA 4, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)NCc1ccccc1Cl
InChIKey: SCSOHMAZEQZHMT-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 741.33, ALogP 3.51, HBA 7, HBD 6, PSA 190.73, QED 0.17
Compound (SMILES): CC#CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: FBZJFZDDSRXZMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.49, ALogP 4.52, HBA 6, HBD 3, PSA 105.34, QED 0.28
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccn(C(F)F)c(=O)c1
InChIKey: RGPXNWIEBIICBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 293.19, ALogP 2.66, HBA 4, HBD 0, PSA 39.82, QED 0.8
Compound (SMILES): O=C1NN=C2CN(S(=O)(=O)C3CC3)Cc3[nH]c4cc(F)cc1c4c32
InChIKey: JJIUFASTARPKEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 348.36, ALogP 1.06, HBA 4, HBD 2, PSA 94.63, QED 0.85
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cccc2c1C(=O)c1cccc3ccnc-2c13
InChIKey: BLUIBZYXBXGXJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 413.52, ALogP 5.04, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: GFKBVCWTZLDUDE-GVGAEFNLSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter plate reader analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 347.59, ALogP 3.4, HBA 3, HBD 3, PSA 60.69, QED 0.33
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4cccc(C(=O)O)c4)cnc32)cc1
InChIKey: DDSGKJPDNRDWAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.47, ALogP 5.6, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)cc2)s1
InChIKey: FNDPCLSVTANELZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 212.66, ALogP 2.15, HBA 3, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): CCCCCc1cc(OC(C)=O)cc(OC)c1OC(C)=O
InChIKey: BEHGZQJOMRRDHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in LTB4 level using 800 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.35, ALogP 3.28, HBA 5, HBD 0, PSA 61.83, QED 0.44
Compound (SMILES): CC(C)(C)CNC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: VRHKHQZOHVKPBM-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 732.33, ALogP 4.84, HBA 6, HBD 5, PSA 161.63, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1
InChIKey: XUJMNOQMXWVXQE-STHBVIMFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using S-adenosylmethionine (SAM) using as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by microplate reader
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1101.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)O
InChIKey: BTXOPVJSXZAEBF-IAXYMDMUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1093.17
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1)c1cc(F)ccc1F
InChIKey: NPVVAEDMCPEANH-CYBMUJFWSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.45, ALogP 2.96, HBA 6, HBD 2, PSA 77.8, QED 0.69
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC
InChIKey: UJBNMVVJVRQAIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 262.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 545.67, ALogP 3.64, HBA 9, HBD 4, PSA 130.16, QED 0.22
Compound (SMILES): COc1ccc(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: LSUQZSWOODCUAH-ACRUOGEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.67, ALogP -0.92, HBA 7, HBD 7, PSA 218.75, QED 0.08
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1cccnc1
InChIKey: DFFIWNDMVSTYGT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.26, ALogP 1.01, HBA 7, HBD 1, PSA 99.58, QED 0.74
Compound (SMILES): COc1ccc2nc(CO[C@H]3CN(Cc4ccnc5ccccc45)C[C@H]3F)[nH]c2c1
InChIKey: YRGKWWLJFUJXTC-GCJKJVERSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.46, ALogP 3.86, HBA 5, HBD 1, PSA 63.27, QED 0.53
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3ccccc3)n2)nc2ccccc21
InChIKey: HXPIUSTVFUHOKN-ODLFYWEKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 1235.34 nM (pChEMBL 5.909999847412109)
Descriptors: MW 333.42, ALogP 4.14, HBA 6, HBD 1, PSA 55.1, QED 0.45
Compound (SMILES): CCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: LXLWLIVNDUEBNI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.71, ALogP 6.74, HBA 4, HBD 1, PSA 28.16, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIKey: NGRQUPJYQPYJRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 510.06, ALogP 3.59, HBA 7, HBD 2, PSA 110.96, QED 0.35
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CZBCNVSKKPEYAC-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 446.91, ALogP 5.32, HBA 4, HBD 0, PSA 40.8, QED 0.4
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC[C@H](O)c1ccccc1
InChIKey: NXBPLWKFBYLLAC-CUXKYVRBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.54, ALogP 2.74, HBA 6, HBD 3, PSA 111.99, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SCc3ccc(OC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: CJFPOJGBMQSVSS-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 526.7, ALogP 4.94, HBA 6, HBD 3, PSA 96.89, QED 0.32
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1
InChIKey: YXQKBQLVKBUCLZ-UPJWGTAASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CN1CC(NC(=O)c2cccc(CNC(=O)c3ccc4c(c3)COc3cnccc3-4)c2)C1
InChIKey: DBKFQGAJZUOGMZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 428.49, ALogP 2.61, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: ALIDHAHGIJCPSV-PSASIEDQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Biological Activity of Examples 1 to 30: The inhibitory effects of Examples 1 to 30 on the activity of Human Arginase 1 and Arginase 2 activity were quantified by measuring the formation of the thiol group from thioarginine using recombinant Arginase 1 or Arginase 2 produced from E. coli. The thiol group was detected with Ellman's reagent, 5,5′-dithiobis(2-nitrobenzoic acid) (DTNB). DTNB reacts with the thiol to give the mixed disulfide and 2-nitro-5-thiobenzoic acid (TNB) which is quantified by the absorbance of the anion (TNB2−) at 412 nm.The assays were run in clear 384 well plates (Greiner cat no: 781101). Various concentrations of Examples 1 to 30 in 300 nL DMSO were dispensed to assay plates using an Echo acoustic dispenser immediately followed by plate sealing and centrifugation. Two pre-mixes were prepared from reagents thawed immediately before addition to assay plates. Pre-mix one comprised human Arginase 1 or human Arginase 2, at a final concentration of 5 nM and 0.5 mM DTNB in assay buffer, 45 mM HEPES pH7.5, brij 35, 0.045% (w/v) and 100 μM MnCl2. Pre-mix two comprised freshly thawed 0.5 mM thioarginine in assay buffer. Fifteen microlitres of pre-mix one was dispensed to assay plates containing Examples 1 to 30, centrifuged and incubated for 30 minutes at room temperature prior to adding fifteen microlitres of pre-mix two.Assay plates were centrifuged prior to reading absorbance at 412 nm in a Pherastar multi-mode plate reader to collect data at time point 0 (T0). The plates were incubated at room temperature for 60 min prior to reading again to collect data at time point 1 (T1). Data is derived by subtracting the A412 signal measured at T0 (time point 0) from that measured at T1 (time point 1). The data was transformed to % effect using the equation:Compound % effect=100*[(X−min)/(max−min)], where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 244.1
Compound (SMILES): O=C(Nc1ccc(Sc2ccccc2Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: NLHZRCIBGASXSG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of His-tagged human recombinant soluble epoxide hydrolase pre-incubated for 15 mins before Epoxy-fluor7 substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.98, ALogP 6.12, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: CGWRQQJPYYUUMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.68, ALogP 3.25, HBA 4, HBD 1, PSA 61.36, QED 0.79
Compound (SMILES): O=C(Nc1cnccc1Cl)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: KZLTXXPHAJNLBB-SBUREZEXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 3667 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.37, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: GDLPWJVKIULAIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1cccc(O)c1N1CCN(C)CC1)OC2=O
InChIKey: JFSNJSBVCWFHMF-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 396.44, ALogP 2.83, HBA 7, HBD 1, PSA 71.47, QED 0.8
Compound (SMILES): Cl.Cl.Fc1ccc(-c2cc(-c3ccc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4n3)ccc2O[C@H]2CCNC2)cc1
InChIKey: JVKZITHPBPMQFF-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 581.64, ALogP 7.13, HBA 5, HBD 2, PSA 55.41, QED 0.21
Compound (SMILES): Cc1nc(NC(=O)NC[C@H](C)OCC2CCC2)sc1C#Cc1ccncc1
InChIKey: JREFRLFRXGNNSQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.51, ALogP 3.57, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: RBTQRHYFINTYDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.55, ALogP 4.9, HBA 6, HBD 1, PSA 86.27, QED 0.42
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nnco2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: UNEASURHONSSSD-WUVYZUJSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.54, ALogP 5.09, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): CCCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: AKIYIQZQDCYULI-ZVAWYAOSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.58, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccnc2)n3C)c1
InChIKey: YCIKLQXUVVLQPL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.94, ALogP 4.1, HBA 7, HBD 2, PSA 102.32, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SLBVNSFXKMILBD-DBQPWCSESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1259.53
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)Nc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: ZEPKDCVQPACOAE-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.54, ALogP 2.43, HBA 8, HBD 3, PSA 127.25, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1
InChIKey: JFWDBRZXYWSOTD-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of GST-tagged human TMPK expressed in Escherichia coli BL21 incubated for 10 mins by luciferase-coupled TMPK assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.47, ALogP 2.14, HBA 6, HBD 0, PSA 71.85, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: NFVLAAXHCMQLTA-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 544.65, ALogP 3.65, HBA 6, HBD 1, PSA 121.29, QED 0.46
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: KLQOGXRJHFIGAB-XWIAVFTESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.88, ALogP 5.21, HBA 5, HBD 1, PSA 71.01, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.251 nM (pChEMBL 9.600000381469727)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc(NS(C)(=O)=O)cc5)c4c3)cc2)CC1
InChIKey: AQTAJGRVKGDYLN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.62, ALogP 4.02, HBA 5, HBD 2, PSA 81.33, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: YZNCNMQLYFVHNO-DLBZAZTESA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.94, ALogP 1.07, HBA 7, HBD 3, PSA 112.4, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: JCNIXRCQAYEKLX-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 578.67, ALogP 3.37, HBA 10, HBD 3, PSA 148.82, QED 0.2
Compound (SMILES): CCOc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: LPOGJMBYZMVYQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 5.05, HBA 7, HBD 1, PSA 95.7, QED 0.4
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1
InChIKey: SQPXDRNKYSMQQD-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 3693 nM (pChEMBL 5.429999828338623)
Descriptors: MW 571.66, ALogP 4.24, HBA 10, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(-c5ncccn5)c4n3)cc(C(F)(F)F)c2C1=O
InChIKey: QWLPXHNNUXMBRO-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.47, ALogP 4.21, HBA 7, HBD 1, PSA 102.3, QED 0.47
Compound (SMILES): N#Cc1nn(C(=O)C2CC2)c2ncccc12
InChIKey: MGKKFWLRRFTHSG-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 for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 212.21, ALogP 1.35, HBA 5, HBD 0, PSA 71.57, QED 0.71
Compound (SMILES): COC(=O)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WTBWBAOTHAAHIP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.38, ALogP 3.23, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): N#CCCc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIKey: DRKJJKCNYZXAFD-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 464.56, ALogP 4.83, HBA 6, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): CC(SCc1ccc(Br)cc1)C(N)=O
InChIKey: OSGSJEFQNLBEAO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 274.18, ALogP 2.56, HBA 2, HBD 1, PSA 43.09, QED 0.92
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1
InChIKey: MADKUCIXIPQQBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.45, ALogP 4.81, HBA 5, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): Cc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)c(C)cc1O
InChIKey: PYJUAKFEEHTAJC-GDNBJRDFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.33, ALogP 3.19, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: HTPWZGVAVCPBKZ-FBROZUCGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 686.55, ALogP 4.36, HBA 5, HBD 1, PSA 112.06, QED 0.36
Compound (SMILES): Fc1cc(Nc2nc3c(ncn3CC3CC3)c(F)c2F)ccc1-n1ccnc1
InChIKey: MIRUFSULBITCML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.37, ALogP 4.19, HBA 6, HBD 1, PSA 60.56, QED 0.56
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NFTWTQKEWHLKFB-RTWAVKEYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 527.8, ALogP 0.79, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): CCCn1c(C)cc(-c2csc(NC(=O)c3ccco3)n2)c1C
InChIKey: YRZIIQCYSUQNAB-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P62615
Assay: Inhibition of IspE expressed in Escherichia coli incubated for 30 mins by microplate reader assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 329.43, ALogP 4.48, HBA 5, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: XZCLAZGGWIPFEX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.56, ALogP 5.45, HBA 7, HBD 1, PSA 86.75, QED 0.34
Compound (SMILES): Cn1cc(-c2ccccc2F)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: QZHPNAKQERGIOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 509.54, ALogP 4.44, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)[C@@H]1C
InChIKey: MHNMIXAVOLTFGT-PHGLEFOZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)no1
InChIKey: OZLYWCFQUPJGPJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.42, ALogP 5.42, HBA 5, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C3CC3)c2c1
InChIKey: NDOXPBRLGNIIBT-XIFFEERXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide recruitment by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 183.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 637.76, ALogP 7.41, HBA 6, HBD 0, PSA 87.98, QED 0.18
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CN(C)C2
InChIKey: HJUGLESNACTDGL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 402.46, ALogP 4.11, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HPPZWGKNLWSQRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG-His tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.6, ALogP 4.94, HBA 6, HBD 4, PSA 122.55, QED 0.24