lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccc(OCCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3F)c2c(=O)[nH]1
InChIKey: FIZRUYONINBMGK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 520.55, ALogP 3.69, HBA 8, HBD 3, PSA 134.88, QED 0.24
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(-c3ccnn3CC(F)(F)F)c12
InChIKey: IMDGJJWMDCENIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.42, ALogP 2.77, HBA 8, HBD 1, PSA 103.57, QED 0.51
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: XAZZJHQEPVCAEX-RRTYAWIHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Irreversible inhibition of human 20S proteasome beta5 subunit using suc-LLVY-AMC as substrate after 4 hrs at 30 mins time interval by fluorescence assay
Measurement: Ki = 39213 nM (pChEMBL 4.409999847412109)
Descriptors: MW 481.68, ALogP 3.27, HBA 5, HBD 3, PSA 116.9, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCDHNQMKKAXJMF-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 772.65, ALogP -0.25, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC1(C(=O)N2CC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: BNDVRMMWXZWPSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 551.53, ALogP 3.61, HBA 8, HBD 2, PSA 127.74, QED 0.39
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3sc(C)c(C)c23)C1=O
InChIKey: QBHLSUUVKJJDTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 100.3 nM (pChEMBL 7)
Descriptors: MW 354.39, ALogP 3.21, HBA 7, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): COc1cc(C(=O)O[C@@H]2OC[C@@H](OC(=O)c3cc(Br)c(O)c(OC)c3)[C@H](OC(=O)c3cc(Br)c(O)c(OC)c3)[C@H]2OC(=O)c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
InChIKey: LVTCDESFWUMBOB-PWSFCJRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1066.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: RAXDQSLZABPHNA-GVBYMILNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 21229 nM (pChEMBL 4.670000076293945)
Descriptors: MW 625.75, ALogP 6.38, HBA 4, HBD 4, PSA 135.51, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: KXMYAIFPEUIKBB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 407.45, ALogP 3.09, HBA 6, HBD 1, PSA 101.63, QED 0.55
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO
InChIKey: OYJVCWXWKOVGBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 600.69, ALogP 6.54, HBA 6, HBD 2, PSA 83.38, QED 0.22
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: BDINUPBROUJUMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of human serum albumin by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(C)cccc21
InChIKey: QEYTWOKTXVEPQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 3.11, HBA 5, HBD 1, PSA 73.1, QED 0.74
Compound (SMILES): Fc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: QQILDJITENLYIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.27, ALogP 2.56, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: KOZXBGWEVNJMEJ-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.27, ALogP -1.34, HBA 9, HBD 6, PSA 223.11, QED 0.18
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cncnc3o2)cc1)C(=O)NO
InChIKey: AUSRDSJHHPIBCC-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.47, ALogP 0.82, HBA 8, HBD 4, PSA 163.52, QED 0.31
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C#N)cc3)nc12
InChIKey: FNGOZTFMECGBTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.54, ALogP 3.81, HBA 8, HBD 1, PSA 96.71, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)ccc1N1CCN(C)CC1.[I-]
InChIKey: TXLZPXNCLOPJPI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 472.66, ALogP 3.35, HBA 5, HBD 0, PSA 26.07, QED 0.53
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(Cl)cc1
InChIKey: JBVUBUHDQUZJTO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.4, ALogP 5.41, HBA 6, HBD 3, PSA 108.72, QED 0.31
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCC2
InChIKey: OLZWUYBINLEAPW-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 495.5, ALogP 5.38, HBA 5, HBD 1, PSA 65.38, QED 0.37
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1
InChIKey: CUXRWSWXVOPHTK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 424.5, ALogP 4.21, HBA 5, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCO[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: MPCBXJASUBLGMA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.52, ALogP 2.12, HBA 7, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: CHNDRCISMBGTPO-PXLXIMEGSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.45, ALogP 4.91, HBA 6, HBD 1, PSA 52.3, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FBIVOHAFVNFDNL-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 335.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1189.4
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: ZYNUWSFRZCRKSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL in presence of SAM by isothermal titration calorimetry
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.56, ALogP 4.15, HBA 7, HBD 2, PSA 71.54, QED 0.58
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: DPQVXMOIEVMPBL-RONPGKLQSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 685.85, ALogP 2.84, HBA 8, HBD 7, PSA 199.39, QED 0.04
Compound (SMILES): CC1C=C(c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: UEJDTVRMMKWLNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 648.81, ALogP 4.28, HBA 9, HBD 2, PSA 103.17, QED 0.39
Compound (SMILES): CCCCC(CCCC(=O)NO)CCC(=O)Nc1ccccc1
InChIKey: PSPFIERZLSJDCS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.43, ALogP 3.89, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NC1CC(c2ccc(F)cc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: MMWQJOSBRVMGOI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.44, ALogP 5.56, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): O=C(O)CCC1(C2CCCCC2)CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: VDPQOBPPLDNPCC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 500.57, ALogP 6.68, HBA 4, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): CCCCCCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CCC(C)C
InChIKey: WHYLVIPFMDFEFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.64, ALogP 6.38, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): CC(C)CN1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: AVMCNSJLPQLHIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 329.4, ALogP 1.08, HBA 4, HBD 2, PSA 95.32, QED 0.88
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(O)ccc21
InChIKey: CGIHQAWWLCUMCX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 292.25, ALogP 2.59, HBA 5, HBD 1, PSA 84.58, QED 0.51
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2NC(=O)C2CCCN(C)C2)c2cc(-c3ccccc3)ccc2n1
InChIKey: HQIVDOSLMCUDNX-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.67, ALogP 6.01, HBA 6, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@H]1C[C@@H]2COCCN2C1
InChIKey: FKIABHJHRFTRQF-OFDJPPJHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 525.56, ALogP 4.76, HBA 6, HBD 1, PSA 78.57, QED 0.38
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(C)c2cn1
InChIKey: ITGDBTWKMCUOIO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.4, ALogP 4.06, HBA 3, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1CCC2
InChIKey: WAESMQNHFQFPCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.49, ALogP 2.35, HBA 9, HBD 2, PSA 107.01, QED 0.62
Compound (SMILES): CC(=O)N1CCCc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21
InChIKey: UHDIXFRAXAVSTN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.51, ALogP 5.41, HBA 4, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CCCN1Cc1ccccc1)C2
InChIKey: JCCWJFLJKLYRDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 3.27, HBA 6, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: HGCWZNZSOQLIHR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.56, ALogP 4.48, HBA 6, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IIQHWNBHBBWOHU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wildtype CFTR expressed in rat FRT cells by patch clamp analysis
Measurement: EC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 372.38, ALogP 3.6, HBA 6, HBD 1, PSA 104.05, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: JGSDGCJDAQYFJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 460.51, ALogP 5.78, HBA 5, HBD 0, PSA 89.75, QED 0.25
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)ccc1O
InChIKey: NWAHAIOCXQFRPG-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 316.74, ALogP 4.06, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): O=C(CC(=O)Nc1cccc(C(=O)O)c1)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: OLIJWIAVLBNVSF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 479.96, ALogP 4.33, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(=O)Oc1ccc(CCC(=O)CCc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1OC(C)=O
InChIKey: QADPSTAGUQLJHG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 23140 nM (pChEMBL 4.639999866485596)
Descriptors: MW 487.55, ALogP 5.23, HBA 6, HBD 1, PSA 98.77, QED 0.31
Compound (SMILES): CC(C)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: UDYDDSOCHFJEJB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.48, ALogP 1.37, HBA 9, HBD 1, PSA 97.7, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 287.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc4cnccc34)c21
InChIKey: TUYVSKFPEDMKSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.42, ALogP 4.33, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): CC(O)c1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1
InChIKey: GIYXKNQTBSNLAK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 520.62, ALogP 3.55, HBA 10, HBD 1, PSA 125.55, QED 0.42
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3ccncc3)c12
InChIKey: VMBISRVLRUIFIC-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.52, ALogP 4.53, HBA 6, HBD 2, PSA 88, QED 0.44
Compound (SMILES): COCOc1ccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)cc1OC
InChIKey: PIBKIWWEVNRSMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.61, ALogP 5.07, HBA 6, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): COc1cc(COc2ccc(B(O)O)cc2Cl)cc(OC)c1
InChIKey: ALGYTGHGIFYXPT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.55
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1C
InChIKey: WOTWLRUBONIHLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@@H]3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): O=c1[nH]c(=S)c(C2c3ccccc3CCc3ccccc32)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: MFGKEMSOMNGZEC-YVSJQLSUSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 759.39, ALogP 3.39, HBA 11, HBD 7, PSA 238.07, QED 0.09
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[I-]
InChIKey: NIERUOACYBGPDK-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 581.68, ALogP 6.42, HBA 6, HBD 0, PSA 39.52, QED 0.13
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Cl)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: HKCKRSVNNCQBGV-KNMUDHKVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.95, ALogP 4.16, HBA 6, HBD 1, PSA 105.15, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccc(F)cc3)n2)cc1
InChIKey: WDGTYPMWEQYXNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 320.33, ALogP 3.81, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: OOVAAFLATYDMLI-UMSFTDKQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 648.18, ALogP 6.86, HBA 5, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: KTLFBJNYAJVUJC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.58, ALogP 3.06, HBA 7, HBD 2, PSA 96.61, QED 0.64
Compound (SMILES): C[C@H]1CCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: HNMBEFKZQJIICJ-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.95, ALogP 2.63, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): CC1CCc2nc(SSc3nc4c(s3)CC(C)CC4)sc2C1
InChIKey: MAJQWXKTTZDMIQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.62, ALogP 5.65, HBA 6, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(NCC23CCCN2CCC3)cc1F
InChIKey: BRJWQEKEJOMSRV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.49, ALogP 2.66, HBA 7, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: BKXGAUBREGVJQM-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 386.46, ALogP 3.21, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CC(O)C4)c23)c1-c1ccc(C(F)(F)F)cn1
InChIKey: QWLYEXUJYIXTAI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate after 30 mins by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.39, ALogP 2.03, HBA 9, HBD 1, PSA 97.78, QED 0.53
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2n1CCCC2
InChIKey: FITAZUAQYYAUHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.75, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: YKPRNYQAMGOXLG-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 415.81, ALogP 4.25, HBA 5, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): COc1cccc2nccc(Nc3ccnc(-c4ccccc4)c3)c12
InChIKey: HPIULRCRERSBQS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: MCEYIKOAXCOGFJ-WJDWOHSUSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.11, HBA 6, HBD 2, PSA 84.08, QED 0.39
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: JEQVOBABXPVFGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.51, ALogP 5.89, HBA 4, HBD 0, PSA 70.4, QED 0.35
Compound (SMILES): Oc1ccc(-c2cc3c(Cl)c(O)cc(O)c3[se]2)cc1
InChIKey: VINSAJMEZSKTRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 339.64
Compound (SMILES): c1csc(-c2nnc3sc(-c4cnccn4)nn23)c1
InChIKey: RODWITOYJFIUKJ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.35, ALogP 2.37, HBA 8, HBD 0, PSA 68.86, QED 0.57
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@H]1C
InChIKey: MLMCYOUMLZXVEE-CQSZACIVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69
Compound (SMILES): NC(=O)c1ccc(-c2cnc3cc(OC4CCNCC4)ccn23)cc1OCc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZRKVMEKIIGUGIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 4.83, HBA 6, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@H]1C1CCN(c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn2)CC1
InChIKey: CNZAYZQKLUFQHZ-RBUKOAKNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.51, ALogP 5.75, HBA 4, HBD 2, PSA 82.11, QED 0.51
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: MRKABLNBZHJEAO-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1045.41
Compound (SMILES): COCCN(Cc1cccs1)C(=O)COc1ccc(C)cc1
InChIKey: HAZDJHSQMBDBND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.43, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cnccc2NS(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: QAWLIXPNMIVMHY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.44, ALogP 4.71, HBA 4, HBD 1, PSA 82.85, QED 0.53
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3c[nH]c4ccccc34)n2)CC1
InChIKey: UJCHUXZLJMJSPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.4, ALogP 1.28, HBA 6, HBD 2, PSA 86.96, QED 0.75
Compound (SMILES): O=C(Nc1cc2nc(-c3c(Cl)cccc3Cl)[nH]c2cn1)C1CC1
InChIKey: UZIYSXSDZNNLDO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.21, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(NCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cccc(F)c5)nn4)[C@H]3O)[C@@H]2O)nn1)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: YHNWVDACWGLHHK-CGABMMIYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 expressed in Escherichia coli XL1 blue in presence of BSA by direct fluorescence polarization titration assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 973.97, ALogP 1.63, HBA 22, HBD 9, PSA 306.35, QED 0.07
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: MXZRHPHRSQJCML-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin) incubated for 30 mins by competitive FP binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.41, ALogP 4.49, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2nc(-c3nc(-c4cnc5ccccn45)c(C)nc3N)n(C)n2)CC1
InChIKey: PBFNEINMGRSMKE-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as reduction in AKT phosphorylation at Ser473
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.53, ALogP 2.16, HBA 10, HBD 2, PSA 138.14, QED 0.46
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2cc3ccccc3n2C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: OLTSVJGGKJSSFL-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 579.7, ALogP 6.56, HBA 7, HBD 0, PSA 90.2, QED 0.17
Compound (SMILES): CN(C/C=C/C1CCCC1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: SHLGHKWTMPAUNL-ZFXMFRGYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.43, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)nc2C)CC1
InChIKey: ORQMKFFCOVXYBG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.56, ALogP 6.1, HBA 3, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: BLMDZTJHXQWVJS-CRAIPNDOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.46, ALogP 2.91, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(O)C3)c2n1
InChIKey: BXKIPOGUQCAVMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.1, ALogP 3.52, HBA 4, HBD 2, PSA 81.14, QED 0.68
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: HVCLOYWKQKXGJC-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 452.88, ALogP 2.57, HBA 6, HBD 2, PSA 112.7, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCC(F)(F)F)cc1
InChIKey: WSQBYDZANOSFBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.43, ALogP 7.01, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1cc2c(cc1C)-c1occc1C(=O)C2=O
InChIKey: FLETXTFDOXWLOT-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 226.23, ALogP 2.94, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)C(N)C1CCCCC1)C(N)=O
InChIKey: OTVFHHQNFCBQOQ-AMGKYWFPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP -1.76, HBA 5, HBD 7, PSA 189.21, QED 0.14
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIKey: UUVQJAVRCULCGQ-WTAWDTCZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.99, ALogP 5.89, HBA 5, HBD 4, PSA 125.21, QED 0.3
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1
InChIKey: DQXPNGAYKBRAHC-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 324.47, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCCC/C=C\CCCCCCCCCC1(O)CC(=O)c2c(O)c(C)c(O)c(C)c2O1
InChIKey: WPNKPPFPAOEANQ-FPLPWBNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.6, ALogP 6.63, HBA 5, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCC(=O)Nc2ccccc2)cc1)NO
InChIKey: WNIVNAQREARKSQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.42, ALogP 2.87, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccccn3)cc1)CCC2
InChIKey: SWGBWIDXEWSWMQ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.42, ALogP 2.04, HBA 5, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)no3)nc2n(CCC)c1=O
InChIKey: HATBUOBPPWRZCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.53, ALogP 3.81, HBA 9, HBD 1, PSA 128.25, QED 0.33
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CNc3nc4ccc(OCCN5CCOCC5)cc4s3)cc2)cc1
InChIKey: WMWMBBKRSRAYHK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 549.72, ALogP 5.44, HBA 8, HBD 3, PSA 79.91, QED 0.22