lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnc2c(Br)cccc21
InChIKey: RIFALXBGBJHMER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 212.05, ALogP 1.73, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccsc2)c1
InChIKey: HFHLXVWBKYAHHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)C(=O)C21
InChIKey: BAHUODHTDBMEAI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.74, ALogP 5.96, HBA 6, HBD 0, PSA 85.27, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: MEFGMEZNBFFZJC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CCCN(CCO)Cc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: CCWCDUCIAGRMTG-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.49, ALogP 3.73, HBA 4, HBD 2, PSA 61.38, QED 0.73
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1nc(C)cc1C
InChIKey: QPKIZDADBIQFAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 2.95, HBA 8, HBD 2, PSA 112.88, QED 0.5
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3cnn(CC(=O)N(C)C)c3)ccc2n1
InChIKey: LBOKQOKPSZZUOL-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.51, ALogP 5.08, HBA 6, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cccs2)c1
InChIKey: XXBQHKZSOYPBLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.56, ALogP 5.93, HBA 3, HBD 1, PSA 22.27, QED 0.4
Compound (SMILES): CCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GQJMZMGRQIAXFH-WILQCXIPSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 498.62, ALogP 5.18, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HDEBPLAFQKXAQF-IFUPQEAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.61, ALogP 4.47, HBA 4, HBD 4, PSA 95.83, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: ROFBDFBDSJEEEM-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.54, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: SXTFOUAIUIUJLO-FPWPIVABSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1017.68
Compound (SMILES): COc1ccc(OC)c(CCn2c(C)nc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1
InChIKey: NZIQAORIXMWZQC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 492.62, ALogP 2.19, HBA 8, HBD 0, PSA 93.97, QED 0.5
Compound (SMILES): Cc1ccc2cc(C(=O)N3CCN(CCOc4cccnc4)CC3)[nH]c2c1
InChIKey: ZAVNMUPCFJDCTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 364.45, ALogP 2.71, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WDTBNRBJVAUUDC-OTILHAGQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2934.57
Compound (SMILES): CN1CCN(c2sc(NC(=O)c3cc(-c4ccccc4)cs3)nc2C2CCC2)CC1
InChIKey: OZGDPXLICHFJIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.62, ALogP 5.14, HBA 6, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): O=C1CN(c2ccc(NC(=O)c3csc(-c4cccc(Cl)c4)n3)cn2)CCN1
InChIKey: JEBBKYCLLDMFQO-UHFFFAOYSA-N
Target: StAR-related lipid transfer protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14849
Assay: Inhibition of recombinant human His-tagged StAR-related lipid transfer protein 3 START domain expressed in Escherichia coli BL21(DE3) cells assessed as reduction of protein interaction with cholesterol using 3-hexanoyl-NBD Cholesterol as substrate incubated for 5 mins by competition binding fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.89, ALogP 3.05, HBA 6, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): O=C(Cn1nccn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: JSJYLBRNDCXGIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.88, ALogP 1.81, HBA 8, HBD 2, PSA 122.35, QED 0.56
Compound (SMILES): C=CCCn1cc(-c2cncc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: QAORWPLEPWLSPU-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.43, ALogP 2.44, HBA 5, HBD 1, PSA 80.22, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: XJVFAXSEIJBEMG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 2.63, HBA 6, HBD 5, PSA 139.2, QED 0.35
Compound (SMILES): O=C(O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21
InChIKey: QTPUYDPAFNVJQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 559.48, ALogP 6.27, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): C=CS(=O)(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: RABPODAPWDTCJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.58, ALogP 4.12, HBA 7, HBD 2, PSA 110.44, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: BZFBFEOBEMVLFS-XJEPUKKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 573.69, ALogP 6.12, HBA 5, HBD 3, PSA 108.8, QED 0.22
Compound (SMILES): Cc1cnn(C(=O)N(C)CCN(C)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: RJNSYIJHFKHCTJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.5, ALogP 3.8, HBA 5, HBD 0, PSA 50.6, QED 0.59
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(CCN)cc3)ccc12.Cl.Cl
InChIKey: YSBRVMSJTUJLIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 277.37, ALogP 3.29, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
InChIKey: YTEDLDZSZVMYSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.63, ALogP 4.89, HBA 6, HBD 3, PSA 113.76, QED 0.28
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(C)CO
InChIKey: KBRZWFSEAGKIMB-JDPCYWKWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.59, ALogP 5.96, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O
InChIKey: KOFLHKSEIMZJFM-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.34, ALogP 2.57, HBA 7, HBD 2, PSA 102.06, QED 0.62
Compound (SMILES): Nc1ccc(CCNC(=O)c2ccc(-c3ccccc3)cn2)cc1
InChIKey: YUFJHJHOSSCBHH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 317.39, ALogP 3.3, HBA 3, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(OC5CCN(C)CC5)c4)c3C2)cc1C
InChIKey: IGXLILDZYBTDND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 446.56, ALogP 3.29, HBA 8, HBD 0, PSA 76.5, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc(Cl)c(Cl)c3)c(N)n2)C[C@H](C)N1
InChIKey: MZGDRSYGPVIECI-AOOOYVTPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.27, ALogP 3.22, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1-c1ccccc1)B(O)O
InChIKey: VNEXTJNXTBBNAH-VXKWHMMOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 424.35
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: PSIMPBNCLCTZTK-SWPDCDHQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 579.83, ALogP 6.77, HBA 7, HBD 2, PSA 109.86, QED 0.22
Compound (SMILES): Cc1c(N2CCNC(CCO)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: DJHXYWBOBIYVJD-BVHINDKJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 499.56, ALogP 1.51, HBA 8, HBD 3, PSA 105.52, QED 0.43
Compound (SMILES): N[C@@H](CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)c1ccccc1
InChIKey: QTVZUHNNXKFZTE-DZKIICNBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.21
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(Cl)ncnc21)S(=O)(=O)c1ccc(N)cc1
InChIKey: PFLKCBMMXSDUQJ-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 586.12, ALogP 2.5, HBA 9, HBD 3, PSA 156.33, QED 0.17
Compound (SMILES): Nc1nccc(N2CC(N)C2)n1.O=C(O)/C=C/C(=O)O
InChIKey: XRXCKOLVJQUTEY-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 165.2, ALogP -0.79, HBA 5, HBD 2, PSA 81.06, QED 0.57
Compound (SMILES): CC(C)COc1ccc2c(=O)cc(CN)oc2c1.Cl
InChIKey: HPCYUDQKIMLZDT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 247.29, ALogP 2.29, HBA 4, HBD 1, PSA 65.46, QED 0.9
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)cc1.Cl
InChIKey: QOIVUPIZAVDQRM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 415.42, ALogP 5.17, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C)sc21
InChIKey: JGOYFMKFLPWVBR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.46, ALogP 2.73, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2C(F)(F)F)cc1Cl
InChIKey: PLXBSTRGZKRICB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.87, ALogP 4.15, HBA 5, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3c(Cc4cnc(N)nc4)c[nH]c3cc2Br)C1=O
InChIKey: GVHCBYZMXVIODG-TVPGTPATSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.31, ALogP 3.56, HBA 6, HBD 2, PSA 104.97, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO[N+](=O)[O-])c4)CC3)cc2oc1=O
InChIKey: NBANFZDFABUAHK-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 cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.51, ALogP 4.41, HBA 7, HBD 0, PSA 95.05, QED 0.28
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCCC)C(=O)Cc2ccsc2)cc1
InChIKey: JSPPEWQOOOQPFC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 559.15, ALogP 5.31, HBA 5, HBD 1, PSA 75.71, QED 0.21
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1
InChIKey: VCOZFRORJWHJJQ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.36, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(-c1nc(N)sc1C)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: KCCQOLLXDJRLEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.56, ALogP 5.05, HBA 7, HBD 1, PSA 87.21, QED 0.41
Compound (SMILES): CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIKey: TVPXNYBCMNYMJE-RZOLVLFSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in metabolite formation using midazolam as substrate incubated for 10 mins in presence of NADPH by HPLC based mass spectrometric method
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 901.04, ALogP 4.95, HBA 16, HBD 2, PSA 216.74, QED 0.13
Compound (SMILES): Cc1c(O)cccc1C(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: VIPFSICVDKDEPQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.55, ALogP 5.46, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: SXPLUAKSZJTQBC-YRPNKDGESA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@H](CN)c1nc(CO)cs1
InChIKey: NDDQFKMUJIWWFR-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.44, ALogP 2.78, HBA 6, HBD 4, PSA 116.92, QED 0.48
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
InChIKey: ORMQJKSZDSYQNK-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 460.92, ALogP 5.21, HBA 6, HBD 2, PSA 100.03, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)c1
InChIKey: BMPXKPIGQICKPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 552.42, ALogP 5.66, HBA 5, HBD 2, PSA 109.54, QED 0.22
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WYMIWNCCOADJLI-FGJQBABTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.55, ALogP 3.69, HBA 4, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccncc1Br
InChIKey: VCRRIZVGKLKMBI-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 294.11, ALogP 1.47, HBA 5, HBD 2, PSA 93.79, QED 0.87
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C(F)(F)F
InChIKey: WXPQSLFDLMSAIY-OIQQBYHCSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.43, ALogP 6.82, HBA 6, HBD 0, PSA 70.63, QED 0.36
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Br)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CSJBQTHXFRSLPY-FAMUSVHTSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.29, ALogP -0.34, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: WZVOSJQGHHNYCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 338.8, ALogP 3.25, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(C(=O)NO)cc2)ccc1O
InChIKey: NSHUUPAUTMDRSF-YCRREMRBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.32, ALogP 2.17, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCC3)cc2O1
InChIKey: XNKBJGBUELOBBG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.45, ALogP 3.3, HBA 6, HBD 1, PSA 71.76, QED 0.76
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](Nc3cccc(O)c3)CCC[C@]12C
InChIKey: NMSKZEJRQYQJER-GOBSUPISSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.58, ALogP 5.97, HBA 3, HBD 3, PSA 52.49, QED 0.55
Compound (SMILES): CCCCC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: ANYCDOZDLHJPPK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.95, ALogP 4.24, HBA 3, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ccccc1F)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: SFICOJVPNWOACC-LZMXEPDESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 8659 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.49, ALogP 3.37, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): NC(=O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1
InChIKey: WMWRLZJELZNBQI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.2, ALogP 0.55, HBA 5, HBD 4, PSA 120.85, QED 0.56
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)CC[C@@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
InChIKey: ZKPORIQWWQUQHA-JTEZVRJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 = 5486 nM (pChEMBL 5.260000228881836)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIKey: RJGWWNVHLMPYEN-BUHFOSPRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 458.51, ALogP 3.83, HBA 5, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C(=O)O)cc3)o2)c([N+](=O)[O-])cc1C
InChIKey: IBKQTWFTUAMVHM-LFIBNONCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.4, ALogP 4.72, HBA 6, HBD 2, PSA 146.47, QED 0.25
Compound (SMILES): Nc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIKey: AIACHBKCJKILTE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.56, ALogP 6.64, HBA 4, HBD 2, PSA 73.18, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: JGNRGQVDLQXADT-ZXDBEMHSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.4, ALogP 2.97, HBA 5, HBD 1, PSA 65.96, QED 0.89
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIKey: QWGFBHZEQKIBJI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.26, ALogP 0.19, HBA 7, HBD 3, PSA 167.9, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: MYESTMSPCIYEGD-FFWWHRFNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2568.96
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: NIENYVQCIJZKMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 470.01, ALogP 4.99, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(OCc4ccc(N=[N+]=[N-])cc4)c23)cc1
InChIKey: NVBPKQOSJUJGBU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 557.72, ALogP 7.59, HBA 7, HBD 2, PSA 124.9, QED 0.06
Compound (SMILES): CO[C@H]1C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1
InChIKey: XCEBXSIYXWIQPP-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): O=C(Nc1cc(COCc2cn(CCNc3ccncc3)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: HPUUQGKVJFVXEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.63, ALogP 4.22, HBA 9, HBD 3, PSA 139.19, QED 0.27
Compound (SMILES): COc1ccccc1OCCNCCCOc1ccc(O)c(O)c1
InChIKey: ISBAPZLLRFJIGB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.38, ALogP 2.54, HBA 6, HBD 3, PSA 80.18, QED 0.46
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WOFVAFZARYHBJS-UNHORJANSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1025.18
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)CC1.Cl.Cl
InChIKey: AMUUYMZPSSRYGM-NFOZGECASA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3017 nM (pChEMBL 5.519999980926514)
Descriptors: MW 588.69, ALogP 6.18, HBA 6, HBD 1, PSA 70.08, QED 0.17
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1cccc(F)c1
InChIKey: MKHWSEHBBAQKAS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCC1
InChIKey: YPKFPYBBBHEOQJ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mash.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), is determined as 1.4 nM.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.84, ALogP 5.78, HBA 5, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): COc1ccc(N(Cc2ccncc2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: NVCVRSKNKJYRKG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 425.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.44, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: NTIJFTAYDTWUNO-IVLRBGHKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2667.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(O)cc2)C=C[C@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-OAGGEKHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): Cn1ncc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1C(F)(F)F
InChIKey: RIBBJXLGHMWKMS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.44, ALogP 3.42, HBA 7, HBD 2, PSA 103.65, QED 0.49
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: FSQBZPVQQBPKOW-FFNOWKGOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: BNRXKRYANROJON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 452.92, ALogP 4.58, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccc(-c4ccccn4)cc3)c(O)cc2Br)C1=O
InChIKey: SHRSEEAKVXYAOV-JAIQZWGSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.34, ALogP 5.68, HBA 6, HBD 1, PSA 79.73, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2cccnc2Cl)cc1
InChIKey: UOEWGMZXMRRPTA-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: CNAANBIKCXGWOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.52, ALogP 6.01, HBA 7, HBD 2, PSA 94.54, QED 0.29
Compound (SMILES): CC(C)(C)NCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
InChIKey: UDCOWIQKFZTVSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.44, ALogP 2.73, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)cc1
InChIKey: GZUYJHIZHVXUOT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 275.22, ALogP 1.14, HBA 4, HBD 4, PSA 127.69, QED 0.66
Compound (SMILES): COc1ccc(-c2nn(C3CCN(c4nc(N)nc5sccc45)CC3)c(=O)n3ccnc23)cc1OC
InChIKey: MIGBJEVSTZNLKA-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 504.58, ALogP 3, HBA 12, HBD 1, PSA 125.69, QED 0.38